LMucko/crystallography-open-database huggingface dataset:
Synthesis and Crystal Structure of Two Copper(II) Halide Complexes with trans-1,2-Cycloheptanediol
Lehtonen, Ari; Sillanpaa, Reijo; Acta Chemica Scandinavica 46 (1992) 249–254; doi:10.3891/acta.chem.scand.46-0249

data_1559166
_publ_section_title
;
 Synthesis and Crystal Structure of Two Copper(II) Halide Complexes with
 trans-1,2-Cycloheptanediol
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              249
_journal_page_last               254
_journal_paper_doi               10.3891/acta.chem.scand.46-0249
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C14 H28 Cl2 Cu O4'
_chemical_formula_weight         394.82
_chemical_name_common
;
CuCl2.2t-chpd
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 105.93(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.318(8)
_cell_length_b                   7.781(2)
_cell_length_c                   15.682(8)
_cell_volume                     1797.3(14)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.528
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             828
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2202
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.044
_cod_data_source_file            Acta-Chem-Scand-1992-46-249-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1797.4(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559166
Synthesis and Crystal Structure of Two Copper(II) Halide Complexes with trans-1,2-Cycloheptanediol
Lehtonen, Ari; Sillanpaa, Reijo; Acta Chemica Scandinavica 46 (1992) 249–254; doi:10.3891/acta.chem.scand.46-0249

data_1559167
_publ_section_title
;
 Synthesis and Crystal Structure of Two Copper(II) Halide Complexes with
 trans-1,2-Cycloheptanediol
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              249
_journal_page_last               254
_journal_paper_doi               10.3891/acta.chem.scand.46-0249
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C14 H28 Br2 Cu O4'
_chemical_formula_weight         483.73
_chemical_name_common
;
CuBr2.2t-chpd
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 106.07(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.215(2)
_cell_length_b                   8.088(3)
_cell_length_c                   15.885(2)
_cell_volume                     1878.4(8)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.390
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             972
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2024
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_gt          0.036
_cod_data_source_file            Acta-Chem-Scand-1992-46-249-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559167
Synthesis and Crystal Structure of Cyano(trimethylphosphine)gold(I)
Ahrland, Sten; Aurivillius, Bengt; Dreisch, Klaus; Noren, Bertil; Oskarsson, Ake; Acta Chemica Scandinavica 46 (1992) 262–270; doi:10.3891/acta.chem.scand.46-0262

data_1559168
_publ_section_title
;
 Synthesis and Crystal Structure of Cyano(trimethylphosphine)gold(I)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              262
_journal_page_last               270
_journal_paper_doi               10.3891/acta.chem.scand.46-0262
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C4 H9 Au N P'
_chemical_formula_weight         299.063
_chemical_name_common
;
Cyano(trimethylphosphine)gold(I) [AuCN{P(CH3)3}]
;
_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                76.03(1)
_cell_angle_beta                 79.64(2)
_cell_angle_gamma                75.61(2)
_cell_formula_units_Z            6
_cell_length_a                   9.031(2)
_cell_length_b                   9.481(2)
_cell_length_c                   13.990(4)
_cell_volume                     1116.8(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    19.81
_exptl_crystal_density_diffrn    2.67
_exptl_crystal_F_000             134
_refine_ls_number_reflns         2415
_refine_ls_R_factor_gt           0.055
_refine_ls_wR_factor_gt          0.069
_cod_data_source_file            Acta-Chem-Scand-1992-46-262.cif
_cod_data_source_block           1
_cod_original_cell_volume        1116.8(3)
_cod_database_code               1559168
NMR Spectroscopic, Molecular Mechanics and X-Ray Crystallographic Studies of Performic Acid Oxidation Products of 4-, 5- and 6-Methylbicyclo[2.2.1]hept-5-en-2-ones
Kolehmainen, E.; Laihia, K.; Rissanen, K.; Korvola, J.; Niemi, V.; Acta Chemica Scandinavica 46 (1992) 290–297; doi:10.3891/acta.chem.scand.46-0290

data_1559182
_publ_section_title
;
 NMR Spectroscopic, Molecular Mechanics and X-Ray Crystallographic Studies
 of Performic Acid Oxidation Products of 4-, 5- and
 6-Methylbicyclo[2.2.1]hept-5-en-2-ones
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              290
_journal_page_last               297
_journal_paper_doi               10.3891/acta.chem.scand.46-0290
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C8 H12 O4'
_chemical_formula_weight         172.18
_chemical_name_common
;
exo,endo-7,8-dihydroxy-5-methyl-
;
_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                 100.25(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.132(2)
_cell_length_b                   10.027(1)
_cell_length_c                   7.539(1)
_cell_volume                     828.1(2)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.104
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             368
_refine_ls_number_parameters     115
_refine_ls_number_reflns         654
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.047
_cod_data_source_file            Acta-Chem-Scand-1992-46-290-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        828.0(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559182
NMR Spectroscopic, Molecular Mechanics and X-Ray Crystallographic Studies of Performic Acid Oxidation Products of 4-, 5- and 6-Methylbicyclo[2.2.1]hept-5-en-2-ones
Kolehmainen, E.; Laihia, K.; Rissanen, K.; Korvola, J.; Niemi, V.; Acta Chemica Scandinavica 46 (1992) 290–297; doi:10.3891/acta.chem.scand.46-0290

data_1559183
_publ_section_title
;
 NMR Spectroscopic, Molecular Mechanics and X-Ray Crystallographic Studies
 of Performic Acid Oxidation Products of 4-, 5- and
 6-Methylbicyclo[2.2.1]hept-5-en-2-ones
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              290
_journal_page_last               297
_journal_paper_doi               10.3891/acta.chem.scand.46-0290
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C8 H12 O4'
_chemical_formula_weight         172.18
_chemical_name_common
;
exo,endo-7,8-dihydroxy-exo-8-methyl-
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 98.95(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.021(4)
_cell_length_b                   10.236(2)
_cell_length_c                   6.607(1)
_cell_volume                     803.1(3)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.107
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             368
_refine_ls_number_parameters     115
_refine_ls_number_reflns         634
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1992-46-290-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559183
Molecular Structure of [4](2,7)Benzo[d]troponophane
Kloster-Jensen, Else; Romming, Christian; Acta Chemica Scandinavica 46 (1992) 309–311; doi:10.3891/acta.chem.scand.46-0309

data_1559184
_publ_section_title
;
 Molecular Structure of [4](2,7)Benzo[d]troponophane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              309
_journal_page_last               311
_journal_paper_doi               10.3891/acta.chem.scand.46-0309
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C15 H10 O'
_chemical_formula_weight         206.24
_chemical_name_common
;
[4](2,7)Benzo[d]troponophane
;
_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                 98.97(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.003(1)
_cell_length_b                   9.815(2)
_cell_length_c                   12.771(1)
_cell_volume                     1114.7(3)
_diffrn_ambient_temperature      123
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             432
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3910
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_gt          0.037
_cod_data_source_file            Acta-Chem-Scand-1992-46-309.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559184
The Crystal Structure at 120 K of a Salt Formed from Lead(II) Nitrate and 12-Crown-4
Nicholson, David G.; Sylte, Ingebrigt; Vasudevan, Asha K.; Saethre, Leif J.; Acta Chemica Scandinavica 46 (1992) 358–362; doi:10.3891/acta.chem.scand.46-0358

data_1559185
_publ_section_title
;
 The Crystal Structure at 120 K of a Salt Formed from Lead(II) Nitrate and
 12-Crown-4
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              358
_journal_page_last               362
_journal_paper_doi               10.3891/acta.chem.scand.46-0358
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C24 H48 N4 O24 Pb2'
_chemical_formula_weight         1190.97
_chemical_name_common
;
LEAD(II) NITRATE : 12-CROWN-4
;
_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                 93.79(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.165(3)
_cell_length_b                   28.208(5)
_cell_length_c                   16.123(3)
_cell_volume                     3705.3(17)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.82
_exptl_crystal_density_diffrn    2.05
_exptl_crystal_F_000             1960
_refine_ls_number_reflns         7308
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_gt          0.0513
_cod_data_source_file            Acta-Chem-Scand-1992-46-358.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559185
Metal-directed synthesis of quadruple-stranded helical Eu(III) molecular switch: a significant improvement in photocyclization quantum yield.
Zhang, Yuan; Zhou, Yanyan; Gao, Ting; Yan, Pengfei; Li, Hongfeng; Chemical communications (Cambridge, England) 56 (2020) 13213–13216; doi:10.1039/d0cc05698g

data_7127331
_publ_section_title
;
 Metal-directed synthesis of quadruple-stranded helical Eu(III) molecular
 switch: a significant improvement in photocyclization quantum yield.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13213
_journal_page_last               13216
_journal_paper_doi               10.1039/d0cc05698g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C135 F42 La2 O18 S8'
_chemical_formula_weight         324.16
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2019-05-21
_audit_creation_method
'Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) '
_audit_update_record             2019-05-21
_cell_angle_alpha                99.304(3)
_cell_angle_beta                 91.333(2)
_cell_angle_gamma                110.381(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1840(5)
_cell_length_b                   15.6113(7)
_cell_length_c                   47.3346(11)
_cell_volume                     10341.0(7)
_refine_ls_R_factor_all          0.403
_cod_data_source_file            d0cc05698g1.cif
_cod_data_source_block           exp_181201-zy01
_cod_depositor_comments
;
          Adding full bibliography for 7127331.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         144.070
_cod_original_formula_units_Z            45
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'C6 F1.87 La0.09 O0.80 S0.36'
_cod_database_code               7127331
Tobacco Chemistry. 73. 4,6,8-Trihydroxy-11-Capnosene-2,10-dione, a Cembrane-Derived Bicyclic Diterpenoid from Tobacco
Eklund, Ann-Marie; Berg, Jan-Eric; Wahlberg, Inger; Acta Chemica Scandinavica 46 (1992) 367–371; doi:10.3891/acta.chem.scand.46-0367

data_1559219
_publ_section_title
;
 Tobacco Chemistry. 73. 4,6,8-Trihydroxy-11-Capnosene-2,10-dione, a
 Cembrane-Derived Bicyclic Diterpenoid from Tobacco
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              367
_journal_page_last               371
_journal_paper_doi               10.3891/acta.chem.scand.46-0367
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C27 H36 O6'
_chemical_formula_weight         456.58
_chemical_name_common
;
4,6,8-Trihydroxy-11-Capnosene-2,10-dione
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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                 97.35(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.006(1)
_cell_length_b                   21.875(3)
_cell_length_c                   9.416(2)
_cell_volume                     1226.9(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.0804
_exptl_crystal_density_diffrn    1.2359
_exptl_crystal_F_000             491
_refine_ls_number_parameters     316
_refine_ls_number_reflns         1462
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.057
_refine_ls_wR_factor_ref         0.066
_cod_data_source_file            Acta-Chem-Scand-1992-46-367.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559219
The Crystal and Molecular Structure of Lead(II) Nitrate : 18-Crown-6
Drew, Michael G. B.; Nicholson, David G.; Sylte, Ingebrigt; Vasudevan, Asha K.; Acta Chemica Scandinavica 46 (1992) 396–399; doi:10.3891/acta.chem.scand.46-0396

data_1559220
_publ_section_title
;
 The Crystal and Molecular Structure of Lead(II) Nitrate : 18-Crown-6
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              396
_journal_page_last               399
_journal_paper_doi               10.3891/acta.chem.scand.46-0396
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'C12 H24 N2 O12 Pb'
_chemical_formula_weight         595.52
_chemical_name_common
;
Lead(II) Nitrate : 18-Crown-6
;
_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                 104.0(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.755(8)
_cell_length_b                   15.415(9)
_cell_length_c                   8.095(8)
_cell_volume                     939.0(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.92
_exptl_crystal_density_diffrn    2.02
_exptl_crystal_F_000             576
_refine_ls_number_reflns         2160
_refine_ls_R_factor_gt           0.058
_refine_ls_wR_factor_gt          0.062
_cod_data_source_file            Acta-Chem-Scand-1992-46-396.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1559220
The Crystal Structure of AuCuSn
Karlsen, O. B.; Kjekshus, A.; Romming, C.; Rost, E.; Acta Chemica Scandinavica 46 (1992) 442–445; doi:10.3891/acta.chem.scand.46-0442

data_1559221
_publ_section_title
;
 The Crystal Structure of AuCuSn
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              442
_journal_page_last               445
_journal_paper_doi               10.3891/acta.chem.scand.46-0442
_journal_volume                  46
_journal_year                    1992
_chemical_formula_sum            'Au1.05 Cu0.95 Sn'
_chemical_formula_weight         385.894
_chemical_name_common
;
AuCuSn
;
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.078(1)
_cell_length_b                   4.078(1)
_cell_length_c                   12.938(3)
_cell_volume                     215.16(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    94.4
_exptl_crystal_density_diffrn    11.913
_exptl_crystal_F_000             642
_refine_ls_goodness_of_fit_ref   2.71
_refine_ls_number_parameters     9
_refine_ls_number_reflns         240
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1992-46-442.cif
_cod_data_source_block           1
_cod_original_cell_volume        215.17(9)
_cod_database_code               1559221