LMucko/crystallography-open-database huggingface dataset:
Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 1. Synthesis, Structure and Thermal Behavior of Three trans-Bis[2-amino-2-hydroxymethyl-1,3-propanediolato-(1)-O,N]copper(II) Complexes, [Cu(C4H10NO3)2], [Cu(C4H10NO3)2(H2O)] and [Cu(C4H10NO3)2].5H2O
Kotila, Sirpa; Valkonen, Jussi; Acta Chemica Scandinavica 47 (1993) 950–956; doi:10.3891/acta.chem.scand.47-0950

data_1558999
_publ_section_title
;
 Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 1.
 Synthesis, Structure and Thermal Behavior of Three
 trans-Bis[2-amino-2-hydroxymethyl-1,3-propanediolato-(1)-O,N]copper(II)
 Complexes, [Cu(C4H10NO3)2], [Cu(C4H10NO3)2(H2O)] and [Cu(C4H10NO3)2].5H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              950
_journal_page_last               956
_journal_paper_doi               10.3891/acta.chem.scand.47-0950
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C8 H20 Cu N2 O6'
_chemical_formula_weight         303.80
_chemical_name_common
;
[Cu(C4H10NO3)2]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 116.86(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.261(1)
_cell_length_b                   10.109(1)
_cell_length_c                   10.028(1)
_cell_volume                     566.22(13)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.951
_exptl_crystal_density_diffrn    1.78
_exptl_crystal_F_000             318
_refine_ls_goodness_of_fit_ref   0.502
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2029
_refine_ls_R_factor_gt           0.023
_refine_ls_wR_factor_gt          0.027
_cod_data_source_file            Acta-Chem-Scand-1993-47-950-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558999
Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 1. Synthesis, Structure and Thermal Behavior of Three trans-Bis[2-amino-2-hydroxymethyl-1,3-propanediolato-(1)-O,N]copper(II) Complexes, [Cu(C4H10NO3)2], [Cu(C4H10NO3)2(H2O)] and [Cu(C4H10NO3)2].5H2O
Kotila, Sirpa; Valkonen, Jussi; Acta Chemica Scandinavica 47 (1993) 950–956; doi:10.3891/acta.chem.scand.47-0950

data_1559000
_publ_section_title
;
 Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 1.
 Synthesis, Structure and Thermal Behavior of Three
 trans-Bis[2-amino-2-hydroxymethyl-1,3-propanediolato-(1)-O,N]copper(II)
 Complexes, [Cu(C4H10NO3)2], [Cu(C4H10NO3)2(H2O)] and [Cu(C4H10NO3)2].5H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              950
_journal_page_last               956
_journal_paper_doi               10.3891/acta.chem.scand.47-0950
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C8 H22 Cu N2 O7'
_chemical_formula_weight         321.81
_chemical_name_common
;
[Cu(C4H10NO3)2(H2O)]
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 116.59(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.928(3)
_cell_length_b                   10.783(1)
_cell_length_c                   10.066(5)
_cell_volume                     1254.8(7)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.771
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_F_000             676
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1841
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_gt          0.029
_cod_data_source_file            Acta-Chem-Scand-1993-47-950-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559000
Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 1. Synthesis, Structure and Thermal Behavior of Three trans-Bis[2-amino-2-hydroxymethyl-1,3-propanediolato-(1)-O,N]copper(II) Complexes, [Cu(C4H10NO3)2], [Cu(C4H10NO3)2(H2O)] and [Cu(C4H10NO3)2].5H2O
Kotila, Sirpa; Valkonen, Jussi; Acta Chemica Scandinavica 47 (1993) 950–956; doi:10.3891/acta.chem.scand.47-0950

data_1559001
_publ_section_title
;
 Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 1.
 Synthesis, Structure and Thermal Behavior of Three
 trans-Bis[2-amino-2-hydroxymethyl-1,3-propanediolato-(1)-O,N]copper(II)
 Complexes, [Cu(C4H10NO3)2], [Cu(C4H10NO3)2(H2O)] and [Cu(C4H10NO3)2].5H2O
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              950
_journal_page_last               956
_journal_paper_doi               10.3891/acta.chem.scand.47-0950
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C8 H30 Cu N2 O11'
_chemical_formula_weight         393.88
_chemical_name_common
;
[Cu(C4H10NO3)2].5H2O
;
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 124.36(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.087(2)
_cell_length_b                   6.340(3)
_cell_length_c                   15.557(1)
_cell_volume                     821.3(4)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.384
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_F_000             418
_refine_ls_goodness_of_fit_ref   0.713
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1759
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            Acta-Chem-Scand-1993-47-950-3.cif
_cod_data_source_block           3
_cod_original_cell_volume        821.2(5)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1559001
Accurate high-resolution single-crystal diffraction data from a Pilatus3 X CdTe detector
Krause, Lennard; Tolborg, Kasper; Grønbech, Thomas Bjørn Egede; Sugimoto, Kunihisa; Iversen, Bo Brummerstedt; Overgaard, Jacob; Journal of Applied Crystallography 53 (2020) 635–; doi:10.1107/S1600576720003775

data_2300670
_publ_section_title
;
 Accurate high-resolution single-crystal diffraction data from a
 Pilatus3&#x2005;X CdTe detector
;
_journal_coeditor_code           KC5106SUP1
_journal_coeditor_notes          ' ?'
_journal_date_accepted           2020-03-14
_journal_date_recd_electronic    2019-12-06
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              635
_journal_paper_category          FA
_journal_paper_doi               10.1107/S1600576720003775
_journal_techeditor_code         J200377
_journal_techeditor_notes
;
;
_journal_volume                  53
_journal_year                    2020
_chemical_formula_sum            'C42 H28'
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '28-Nov-19 T11:15:24-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.7958(18)
_cell_length_b                   7.1586(5)
_cell_length_c                   14.1598(11)
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      20.0755
_cell_measurement_theta_min      2.2435
_cell_volume                     2716.1(3)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_reflns_av_R_equivalents  0.0473
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         26442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.025
_cod_data_source_file            kc5106sup1.cif
_cod_data_source_block           I
_cod_database_code               2300670
_cod_database_fobs_code          2300670
Cooper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 2. Synthesis, Structure and Thermal Behavior of cis-[2-amino-2-hydroxymethyl-1,3-propanediol(1,3)-O,O',N][2-amino-2- hydroxymethyl-1,3-propanediolato(1-)-O,N]nitratocopper(II), [Cu(C4H10NO3)(C4H11NO3)(NO3)], and cis-[2-Amino-2-hydroxymethyl-1,3- propanediol(1,3-)-O,O',N][2-amino-2-hydroxymethyl-1,3-propanediolato(1,3-) -O,O',N]copper(II) Sodium Bis(perchlorate), [Cu(C4H10NO3)(C4H11NO3)]Na(ClO4)2
Kotila, Sirpa; Valkonen, Jussi; Acta Chemica Scandinavica 47 (1993) 957–964; doi:10.3891/acta.chem.scand.47-0957

data_1559003
_publ_section_title
;
 Cooper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 2.
 Synthesis, Structure and Thermal Behavior of
 cis-[2-amino-2-hydroxymethyl-1,3-propanediol(1,3)-O,O',N][2-amino-2-
 hydroxymethyl-1,3-propanediolato(1-)-O,N]nitratocopper(II),
 [Cu(C4H10NO3)(C4H11NO3)(NO3)], and cis-[2-Amino-2-hydroxymethyl-1,3-
 propanediol(1,3-)-O,O',N][2-amino-2-hydroxymethyl-1,3-propanediolato(1,3-)
 -O,O',N]copper(II) Sodium Bis(perchlorate),
 [Cu(C4H10NO3)(C4H11NO3)]Na(ClO4)2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              957
_journal_page_last               964
_journal_paper_doi               10.3891/acta.chem.scand.47-0957
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C8 H21 Cu N3 O9'
_chemical_formula_weight         366.81
_chemical_name_common
;
[Cu(C4H10NO3)(C4H11NO3)(NO3)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 110.54(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.246(2)
_cell_length_b                   6.950(1)
_cell_length_c                   21.313(3)
_cell_volume                     1421.2(4)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.586
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_F_000             764
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3418
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_gt          0.035
_cod_data_source_file            Acta-Chem-Scand-1993-47-957-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559003
Cooper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 2. Synthesis, Structure and Thermal Behavior of cis-[2-amino-2-hydroxymethyl-1,3-propanediol(1,3)-O,O',N][2-amino-2- hydroxymethyl-1,3-propanediolato(1-)-O,N]nitratocopper(II), [Cu(C4H10NO3)(C4H11NO3)(NO3)], and cis-[2-Amino-2-hydroxymethyl-1,3- propanediol(1,3-)-O,O',N][2-amino-2-hydroxymethyl-1,3-propanediolato(1,3-) -O,O',N]copper(II) Sodium Bis(perchlorate), [Cu(C4H10NO3)(C4H11NO3)]Na(ClO4)2
Kotila, Sirpa; Valkonen, Jussi; Acta Chemica Scandinavica 47 (1993) 957–964; doi:10.3891/acta.chem.scand.47-0957

data_1559004
_publ_section_title
;
 Cooper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 2.
 Synthesis, Structure and Thermal Behavior of
 cis-[2-amino-2-hydroxymethyl-1,3-propanediol(1,3)-O,O',N][2-amino-2-
 hydroxymethyl-1,3-propanediolato(1-)-O,N]nitratocopper(II),
 [Cu(C4H10NO3)(C4H11NO3)(NO3)], and cis-[2-Amino-2-hydroxymethyl-1,3-
 propanediol(1,3-)-O,O',N][2-amino-2-hydroxymethyl-1,3-propanediolato(1,3-)
 -O,O',N]copper(II) Sodium Bis(perchlorate),
 [Cu(C4H10NO3)(C4H11NO3)]Na(ClO4)2
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              957
_journal_page_last               964
_journal_paper_doi               10.3891/acta.chem.scand.47-0957
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C8 H21 Cl2 Cu N2 Na O14'
_chemical_formula_weight         526.70
_chemical_name_common
;
[Cu(C4H10NO3)(C4H11NO3)]Na(ClO4)2
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                109.39(1)
_cell_angle_beta                 112.72(1)
_cell_angle_gamma                82.02(1)
_cell_formula_units_Z            2
_cell_length_a                   9.946(1)
_cell_length_b                   11.793(2)
_cell_length_c                   8.853(2)
_cell_volume                     903.4(3)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.605
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_F_000             538
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4646
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_gt          0.055
_cod_data_source_file            Acta-Chem-Scand-1993-47-957-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        903.4(2)
_cod_database_code               1559004
Molecular and Crystal Structures of Two Chelating Agents for Use in MRI Contrast Agents
Ehnebom, Lisbeth; Pedersen, Berit Fjaertoft; Klaveness, Jo; Acta Chemica Scandinavica 47 (1993) 965–970; doi:10.3891/acta.chem.scand.47-0965

data_1559005
_publ_section_title
;
 Molecular and Crystal Structures of Two Chelating Agents for Use in MRI
 Contrast Agents
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              965
_journal_page_last               970
_journal_paper_doi               10.3891/acta.chem.scand.47-0965
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C28 H41 N5 O10'
_chemical_formula_weight         607.66
_chemical_name_common
;
1,7-Bis-[(N-benzylcarbamoyl)methyl]-1,4,7-triazaheptane-1,4,7-triacetic acid 
dihydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 99.26(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.019(5)
_cell_length_b                   7.204(1)
_cell_length_c                   24.288(7)
_cell_volume                     3111.7(13)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_F_000             1296
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_number_reflns         1916
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.031
_cod_data_source_file            Acta-Chem-Scand-1993-47-965-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1559005
Molecular and Crystal Structures of Two Chelating Agents for Use in MRI Contrast Agents
Ehnebom, Lisbeth; Pedersen, Berit Fjaertoft; Klaveness, Jo; Acta Chemica Scandinavica 47 (1993) 965–970; doi:10.3891/acta.chem.scand.47-0965

data_1559006
_publ_section_title
;
 Molecular and Crystal Structures of Two Chelating Agents for Use in MRI
 Contrast Agents
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              965
_journal_page_last               970
_journal_paper_doi               10.3891/acta.chem.scand.47-0965
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C16 H33 N5 O10'
_chemical_formula_weight         455.46
_chemical_name_common
;
1,7-Bis-[(N-methyl-carbamoyl)methyl]-1,4,7-triazaheptane-1,4,7-triacetic 
acid dihydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 96.02(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.472(4)
_cell_length_b                   7.110(2)
_cell_length_c                   17.846(2)
_cell_volume                     2204.7(8)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.107
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_F_000             976
_refine_ls_goodness_of_fit_ref   3.32
_refine_ls_number_reflns         4513
_refine_ls_R_factor_gt           0.043
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1993-47-965-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2204.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559006
Erik Rakovský; Hrobárik, Peter; To be published  () –; doi:

data_3000278
_journal_name_full               'To be published'
_chemical_formula_sum            'C8 H5 I2 N S'
_chemical_name_systematic        4,7-diiodo-2-methylbenzothiazole
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.592(4)
_cell_angle_gamma                90
_cell_length_a                   13.1690(6)
_cell_length_b                   4.2536(3)
_cell_length_c                   19.0445(9)
_cell_measurement_temperature    290(2)
_cell_volume                     1041.13(10)
_diffrn_ambient_temperature      290
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0804
_cod_database_code               3000278
_cod_hold_until_date             2021-08-08
Crystal Structure of a Tricyclic Product from the Oxidation of 4,5,6-Trichloroguaiacol with Periodate
Arnoldsson, Kristina C.; Eriksson, Lars; Wachtmeister, Carl Axel; Acta Chemica Scandinavica 47 (1993) 999–1003; doi:10.3891/acta.chem.scand.47-0999

data_1559024
_publ_section_title
;
 Crystal Structure of a Tricyclic Product from the Oxidation of
 4,5,6-Trichloroguaiacol with Periodate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              999
_journal_page_last               1003
_journal_paper_doi               10.3891/acta.chem.scand.47-0999
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C13 H5 Cl5 O4'
_chemical_formula_weight         402.44
_chemical_name_common
;
(RS)-2,3,4',5',6'-Pentachloro-5-methoxy-1',3'-dioxaspiro[cyclohexadiene-1,2-
indan]-4-one
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                68.94(4)
_cell_angle_beta                 88.24(3)
_cell_angle_gamma                77.52(3)
_cell_formula_units_Z            4
_cell_length_a                   9.386(5)
_cell_length_b                   12.028(6)
_cell_length_c                   14.497(10)
_cell_volume                     1489.2(16)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.901
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_F_000             800
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3407
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.055
_cod_data_source_file            Acta-Chem-Scand-1993-47-999.cif
_cod_data_source_block           1
_cod_original_cell_volume        1489.3(16)
_cod_database_code               1559024