LMucko/crystallography-open-database huggingface dataset:
The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.
Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor; Physical chemistry chemical physics : PCCP 17 (2015) 19278–19287; doi:10.1039/c5cp03054d

data_7220853
_publ_section_title
;
 The modulated structure and frequency upconversion properties of
 CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.
;
_journal_issue                   29
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19278
_journal_page_last               19287
_journal_paper_doi               10.1039/c5cp03054d
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'Ho0.05 La1.45 Mo4 O16 Yb0.50, 4(Ca0.25)'
_chemical_formula_sum            'Ca Ho0.05 La1.45 Mo4 O16 Yb0.5'
_chemical_formula_weight         976.63
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.29843(13)
_cell_length_b                   5.29843(13)
_cell_length_c                   11.71297(37)
_cell_measurement_temperature    300
_cell_volume                     328.822(15)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    77.083
_exptl_crystal_density_diffrn    4.928825
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 6 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        12.105
_pd_proc_ls_prof_wR_expected     11.311
_pd_proc_ls_prof_wR_factor       18.173
_pd_proc_number_of_points        5250
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.607
_refine_ls_R_I_factor            1.65
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c5cp03054d2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7220851--7220855.cif.'
_cod_original_cell_volume        328.822(20)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
Ca Ho0.05 La1.45 Mo4 O16 Yb0.50
;
_cod_database_code               7220853
The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.
Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor; Physical chemistry chemical physics : PCCP 17 (2015) 19278–19287; doi:10.1039/c5cp03054d

data_7220854
_publ_section_title
;
 The modulated structure and frequency upconversion properties of
 CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.
;
_journal_issue                   29
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19278
_journal_page_last               19287
_journal_paper_doi               10.1039/c5cp03054d
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'Ca La2 Mo4 O16'
_chemical_formula_sum            'Ca La2 Mo4 O16'
_chemical_formula_weight         957.66
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.33701(26)
_cell_length_b                   5.33701(26)
_cell_length_c                   11.82903(62)
_cell_measurement_temperature    300
_cell_volume                     336.93(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    81.668
_exptl_crystal_density_diffrn    4.719677
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 6 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        15.154
_pd_proc_ls_prof_wR_expected     12.654
_pd_proc_ls_prof_wR_factor       21.985
_pd_proc_number_of_points        5250
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.737
_refine_ls_R_I_factor            3.60
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c5cp03054d6.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7220851--7220855.cif.'
_cod_original_cell_volume        336.934(37)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
Ca La2 Mo4 O16
;
_cod_database_code               7220854
The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.
Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor; Physical chemistry chemical physics : PCCP 17 (2015) 19278–19287; doi:10.1039/c5cp03054d

data_7220855
_publ_section_title
;
 The modulated structure and frequency upconversion properties of
 CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.
;
_journal_issue                   29
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19278
_journal_page_last               19287
_journal_paper_doi               10.1039/c5cp03054d
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'Ho0.05 La1.60 Mo4 O16 Yb0.35, 4(Ca0.25)'
_chemical_formula_sum            'Ca Ho0.05 La1.6 Mo4 O16 Yb0.35'
_chemical_formula_weight         971.58
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.303003(89)
_cell_length_b                   5.303003(89)
_cell_length_c                   11.71619(24)
_cell_measurement_temperature    300
_cell_volume                     329.481(10)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    78.694
_exptl_crystal_density_diffrn    4.893161
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 6 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        12.204
_pd_proc_ls_prof_wR_expected     11.599
_pd_proc_ls_prof_wR_factor       17.505
_pd_proc_number_of_points        5250
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.509
_refine_ls_R_I_factor            2.60
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c5cp03054d5.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7220851--7220855.cif.'
_cod_original_cell_volume        329.481(13)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
Ca Ho0.05 La1.60 Mo4 O16 Yb0.35
;
_cod_database_code               7220855
MCR V: the Seven-Component Reaction
Domling, Alexander; Herdtweck, Eberhardt; Ugi, Ivar; Acta Chemica Scandinavica 52 (1998) 107–113; doi:10.3891/acta.chem.scand.52-0107

data_1520668
_publ_section_title
;
 MCR V: the Seven-Component Reaction
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              107
_journal_page_last               113
_journal_paper_doi               10.3891/acta.chem.scand.52-0107
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C10 H19 N O2'
_chemical_formula_weight         185.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.49(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.143(1)
_cell_length_b                   17.592(2)
_cell_length_c                   9.974(2)
_cell_volume                     1068.7(3)
_diffrn_ambient_temperature      163
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             408
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1884
_refine_ls_R_factor_gt           0.045
_refine_ls_wR_factor_gt          0.104
_cod_data_source_file            Acta-Chem-Scand-1998-52-107-113-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1520668
MCR V: the Seven-Component Reaction
Domling, Alexander; Herdtweck, Eberhardt; Ugi, Ivar; Acta Chemica Scandinavica 52 (1998) 107–113; doi:10.3891/acta.chem.scand.52-0107

data_1520669
_publ_section_title
;
 MCR V: the Seven-Component Reaction
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              107
_journal_page_last               113
_journal_paper_doi               10.3891/acta.chem.scand.52-0107
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C16 H25 Cl3 N2 O4'
_chemical_formula_weight         415.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.082(7)
_cell_length_b                   10.290(2)
_cell_length_c                   21.451(8)
_cell_volume                     4046(2)
_diffrn_ambient_temperature      213
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.47
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1744
_refine_ls_number_parameters     450
_refine_ls_number_reflns         3869
_refine_ls_R_factor_gt           0.127
_refine_ls_wR_factor_gt          0.036
_cod_data_source_file            Acta-Chem-Scand-1998-52-107-113-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1520669
Synthesis of [3(5)]Adamanzane, 1,5,9,13-Tetraazabicyclo[7.7.3]nonadecane, by Oxidative C‒N Cleavage of [3(6)]Adamanzane, 1,5,9,13- Tetraazatricyclo[7.7.3.3(5,13)]docosane and Crystal Structure of the Tetraprotonated Bromide Salt of [3(5)]Adamanzane.
Springborg, Johan; Pretzmann, Ulla; Nielsen, Bente; Olsen, Carl Erik; Sotofte, Inger; Acta Chemica Scandinavica 52 (1998) 212–217; doi:10.3891/acta.chem.scand.52-0212

data_1520677
_publ_section_title
;
 Synthesis of [3(5)]Adamanzane, 1,5,9,13-Tetraazabicyclo[7.7.3]nonadecane,
 by Oxidative C--N Cleavage of [3(6)]Adamanzane, 1,5,9,13-
 Tetraazatricyclo[7.7.3.3(5,13)]docosane and Crystal Structure of the
 Tetraprotonated Bromide Salt of [3(5)]Adamanzane.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              212
_journal_page_last               217
_journal_paper_doi               10.3891/acta.chem.scand.52-0212
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C15 H36 Br4 N4'
_chemical_formula_weight         592.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.300(3)
_cell_length_b                   12.563(3)
_cell_length_c                   15.561(6)
_cell_volume                     2209.0(12)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.29
_exptl_crystal_density_diffrn    1.78
_exptl_crystal_F_000             1176
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4028
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_gt          0.2116
_cod_data_source_file            Acta-Chem-Scand-1998-52-212-217.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1520677
Cocrystallizing Agents for Amino Acids. II. The Crystal Structures of L-Histidine.4,5-Imidazoledicarboxylic Acid (1:1) and L-Lysine.4,5- Imidazoledicarboxylic Acid (1:1)
Gorbitz, Carl Henrik; Husdal, Johanne; Acta Chemica Scandinavica 52 (1998) 218–226; doi:10.3891/acta.chem.scand.52-0218

data_1520678
_publ_section_title
;
 Cocrystallizing Agents for Amino Acids. II. The Crystal Structures of
 L-Histidine.4,5-Imidazoledicarboxylic Acid (1:1) and L-Lysine.4,5-
 Imidazoledicarboxylic Acid (1:1)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              218
_journal_page_last               226
_journal_paper_doi               10.3891/acta.chem.scand.52-0218
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C11 H13 N5 O6'
_chemical_formula_weight         311.29
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.19(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.921(2)
_cell_length_b                   6.656(1)
_cell_length_c                   12.040(2)
_cell_volume                     671.0(2)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.541
_refine_ls_goodness_of_fit_ref   2.16
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2857
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            Acta-Chem-Scand-1998-52-218-226-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1520678
Cocrystallizing Agents for Amino Acids. II. The Crystal Structures of L-Histidine.4,5-Imidazoledicarboxylic Acid (1:1) and L-Lysine.4,5- Imidazoledicarboxylic Acid (1:1)
Gorbitz, Carl Henrik; Husdal, Johanne; Acta Chemica Scandinavica 52 (1998) 218–226; doi:10.3891/acta.chem.scand.52-0218

data_1520679
_publ_section_title
;
 Cocrystallizing Agents for Amino Acids. II. The Crystal Structures of
 L-Histidine.4,5-Imidazoledicarboxylic Acid (1:1) and L-Lysine.4,5-
 Imidazoledicarboxylic Acid (1:1)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              218
_journal_page_last               226
_journal_paper_doi               10.3891/acta.chem.scand.52-0218
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C11 H18 N4 O6'
_chemical_formula_weight         302.19
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.53(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.634(2)
_cell_length_b                   28.629(7)
_cell_length_c                   7.057(2)
_cell_volume                     1328.7(6)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.548
_refine_ls_goodness_of_fit_ref   1.73
_refine_ls_number_parameters     486
_refine_ls_number_reflns         4153
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_gt          0.045
_cod_data_source_file            Acta-Chem-Scand-1998-52-218-226-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1520679
Crystal Structures of Salts of Mono- and Triprotonated [36]Adamanzane, 1,5,9,13-Tetraazatricyclo[7.7.3.3(5,13)]docosane, and Equilibrium Studies of the Reactions between Mono-, Di- and Triprotonated Species, Respectively, Having None, One and Two Lone Pairs Pointing Outwards
Springborg, Johan; Pretzmann, Ulla; Olsen, Carl Erik; Sotofte, Inger; Acta Chemica Scandinavica 52 (1998) 289–295; doi:10.3891/acta.chem.scand.52-0289

data_1520680
_publ_section_title
;
 Crystal Structures of Salts of Mono- and Triprotonated [36]Adamanzane,
 1,5,9,13-Tetraazatricyclo[7.7.3.3(5,13)]docosane, and Equilibrium Studies
 of the Reactions between Mono-, Di- and Triprotonated Species,
 Respectively, Having None, One and Two Lone Pairs Pointing Outwards
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              289
_journal_page_last               295
_journal_paper_doi               10.3891/acta.chem.scand.52-0289
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C18 H37 Br N4'
_chemical_formula_weight         389.42
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.59(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.232(8)
_cell_length_b                   8.786(5)
_cell_length_c                   15.220(10)
_cell_volume                     1919(2)
_diffrn_ambient_temperature      145
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.96
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             832
_refine_ls_number_reflns         1043
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_gt          0.3201
_cod_data_source_file            Acta-Chem-Scand-1998-52-289-295-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No atomic coordinates in the paper, a dummy atom was added

 The dummy atom was replaced by unknown values. This is the
 standard way of marking entries in the COD that do not contain
 coordinates.

 Antanas Vaitkus,
 2016-12-06
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1520680
Crystal Structures of Salts of Mono- and Triprotonated [36]Adamanzane, 1,5,9,13-Tetraazatricyclo[7.7.3.3(5,13)]docosane, and Equilibrium Studies of the Reactions between Mono-, Di- and Triprotonated Species, Respectively, Having None, One and Two Lone Pairs Pointing Outwards
Springborg, Johan; Pretzmann, Ulla; Olsen, Carl Erik; Sotofte, Inger; Acta Chemica Scandinavica 52 (1998) 289–295; doi:10.3891/acta.chem.scand.52-0289

data_1520681
_publ_section_title
;
 Crystal Structures of Salts of Mono- and Triprotonated [36]Adamanzane,
 1,5,9,13-Tetraazatricyclo[7.7.3.3(5,13)]docosane, and Equilibrium Studies
 of the Reactions between Mono-, Di- and Triprotonated Species,
 Respectively, Having None, One and Two Lone Pairs Pointing Outwards
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              289
_journal_page_last               295
_journal_paper_doi               10.3891/acta.chem.scand.52-0289
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C18 H41 Br5 N4 O Zn'
_chemical_formula_weight         794.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.87(3)
_cell_angle_beta                 91.23(3)
_cell_angle_gamma                97.77(3)
_cell_formula_units_Z            2
_cell_length_a                   9.384(3)
_cell_length_b                   9.630(3)
_cell_length_c                   15.310(3)
_cell_volume                     1356.8(7)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.28
_exptl_crystal_density_diffrn    1.95
_exptl_crystal_F_000             780
_refine_ls_number_reflns         3605
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_gt          0.2821
_cod_data_source_file            Acta-Chem-Scand-1998-52-289-295-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
No atomic coordinates in the paper, a dummy atom was added

 The dummy atom was replaced by unknown values. This is the
 standard way of marking entries in the COD that do not contain
 coordinates.

 Antanas Vaitkus,
 2016-12-06
;
_cod_database_code               1520681