Structures of the pseudo-trigonal polymorphs of Cu~2~(OH)~3~Cl
Malcherek, Thomas; Schlüter, Jochen; Acta Crystallographica Section B 65 (2009) 334–341; doi:10.1107/S0108768109013901

data_2104365
_publ_section_title
;
 Structures of the pseudo-trigonal polymorphs of Cu~2~(OH)~3~Cl
;
_journal_coeditor_code           HW5003
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              334
_journal_page_last               341
_journal_paper_doi               10.1107/S0108768109013901
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Cl Cu2 H3 O3'
_chemical_formula_weight         213.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.858(6)
_cell_angle_beta                 96.290(7)
_cell_angle_gamma                96.507(2)
_cell_formula_units_Z            8
_cell_length_a                   9.1646(9)
_cell_length_b                   9.2029(8)
_cell_length_c                   9.2102(8)
_cell_measurement_reflns_used    47586
_cell_measurement_temperature    294
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     761.97(12)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            47586
_diffrn_reflns_theta_full        35
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    11.693
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.7221
_exptl_crystal_description       tabular
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_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.80
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_shift/su_max          -0.0020
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.01I^2^)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                4581
_reflns_number_total             6622
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hw5003.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_formula_sum        'H3 Cl1 Cu2 O3'
_cod_database_code               2104365