Redetermination of [Cu~5~Cl~10~(<i>n</i>-C~3~H~7~OH)~2~]
Pon, G.; Willett, R. D.; Acta Crystallographica Section C 52 (1996) 1122–1123; doi:10.1107/S0108270195012418

data_2004867
_publ_section_title
;
 Redetermination of [Cu~5~Cl~10~(<i>n</i>-C~3~H~7~OH)~2~]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1122
_journal_page_last               1123
_journal_paper_doi               10.1107/S0108270195012418
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu5 Cl10 (C3 H8 O1)2]'
_chemical_formula_sum            'C6 H16 Cl10 Cu5 O2'
_chemical_formula_weight         792.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.55(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.234(4)
_cell_length_b                   6.023(2)
_cell_length_c                   18.478(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      35
_cell_measurement_theta_min      33
_cell_volume                     1135.4(7)
_diffrn_measurement_device       'Syntex P2~1~ upgraded to Nicolet P3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1545
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        'no systematic variation'
_diffrn_standards_interval_count 96
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    16.01
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type
'empirical via \y scans [XABS in SHELXTL-Plus (Sheldrick, 1991)]'
_exptl_crystal_colour            'brick red'
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_size_max          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.2
_refine_diff_density_min         -1.7
_refine_ls_extinction_coef       '\c = 0.00181(8)'
_refine_ls_extinction_method     'F^*^ = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1091
_refine_ls_R_factor_obs          0.0682
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0030F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0874
_reflns_number_observed          1091
_reflns_number_total             1291
_reflns_observed_criterion       |F|>3\s(|F|)
_cod_data_source_file            cr1198.cif
_cod_data_source_block           cr1198a
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0030F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0030F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1135.4(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004867