Cu~3~MgCl~2~(OH)~6~ and a redetermination of bond valence parameters for the OH—Cl bond
Malcherek, Thomas; Schlüter, Jochen; Acta Crystallographica, Section B 63 (2007) 157–160; doi:10.1107/S0108768106053870

data_2102738
_publ_section_title
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Cu~3~MgCl~2~(OH)~6~ and a redetermination of bond valence parameters for the
OH---Cl bond
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_journal_coeditor_code           SO5007
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              157
_journal_page_last               160
_journal_paper_doi               10.1107/S0108768106053870
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Cl2 Cu3 H6 Mg O6'
_chemical_formula_weight         387.9
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.2733(4)
_cell_length_b                   6.2733(4)
_cell_length_c                   5.7472(5)
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    293
_cell_measurement_theta_max      44.57
_cell_measurement_theta_min      3.54
_cell_volume                     195.88(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_publication_material  'Jana2000 (Petricek and Dusek, 2000)'
_computing_structure_refinement  'Jana2000 (Petricek and Dusek, 2000)'
_computing_structure_solution    'Jana2000 (Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8900
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        44.57
_diffrn_reflns_theta_max         44.57
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.812
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            greenish-blue
_exptl_crystal_density_diffrn    3.2873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             187
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.00055(15)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     20
_refine_ls_number_reflns         628
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0036I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                562
_reflns_number_total             628
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            so5007.cif
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-10
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_cod_original_sg_symbol_Hall     '-P 3;-2"'
_cod_original_formula_sum        'Cl2 Cu3 H6 Mg1 O6'
_cod_database_code               2102738