Distant Copper‒Copper Interactions in a Metal-Organic Compound in the Solid State: Hexakis[(μ~3~-4,6-dimethylpyrimidine-2-thiolato-<i>N</i>:<i>S</i>:<i>S</i>)copper(I)] Dihydrate
Seth, S.; Das, A. K.; Mak, T. C. W.; Acta Crystallographica Section C 51 (1995) 2529–2532; doi:10.1107/S0108270195005737

data_2004233
_publ_section_title
;Distant Copper--Copper Interactions in a Metal-Organic Compound in the Solid
 State:
 Hexakis[(\m~3~-4,6-dimethylpyrimidine-2-thiolato-<i>N</i>:<i>S</i>:<i>S</i>)copper(I)]
 Dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2529
_journal_page_last               2532
_journal_paper_doi               10.1107/S0108270195005737
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C36 H42 Cu6 N12 S6 , 2H2O'
_chemical_formula_sum            'C36 H46 Cu6 N12 O2 S6'
_chemical_formula_weight         1252.47
_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                 106.67(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.914(2)
_cell_length_b                   17.960(2)
_cell_length_c                   11.997(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2459.2(7)
_diffrn_measurement_device       'Siemens P4/PC'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3907
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.85
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   'empirical, \y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      1.71
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       -0.00030(10)
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2501
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.3357/[\s^2^(F~o~)+0.000139F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          2501
_reflns_number_total             3809
_reflns_observed_criterion       |F~o~|>4\s(|F~o~|)
_cod_data_source_file            de1000.cif
_cod_data_source_block           de1000a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1.3357/[\s^2^(F~o~)+0.000139F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.3357/[\s^2^(F~o~)+0.000139F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004233