Copper Disordered Hexakis(phenylethynyl)pentaargentate(I) Cluster
Al-Farhan, K. A.; Abu-Salah, O. M.; Mukhalalati, M.; Jaafar, M.; Acta Crystallographica Section C 51 (1995) 1089–1092; doi:10.1107/S0108270194014162

data_2003570
_publ_section_title
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 Copper Disordered Hexakis(phenylethynyl)pentaargentate(I) Cluster
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1089
_journal_page_last               1092
_journal_paper_doi               10.1107/S0108270194014162
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C84 H60 Ag4.46 Cu0.54 N1 P2'
_chemical_formula_sum            'C84 H60 Ag4.46 Cu0.54 N P2'
_chemical_formula_weight         1660.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 101.36(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.058(6)
_cell_length_b                   17.315(2)
_cell_length_c                   14.962(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.55
_cell_measurement_theta_min      17.34
_cell_volume                     7126.5(18)
_computing_cell_refinement       XSCANS2.00a
_computing_data_collection       'XSCANS2.00a (Siemens, 1993)'
_computing_data_reduction        XSCANS2.00a
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1991)'
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7031
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.021
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5967
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0393P)^2^+7.14P] where P = (Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.082
_reflns_number_observed          4708
_reflns_number_total             5980
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            jz1005.cif
_cod_data_source_block           jz1005a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(Fo^2^)+(0.0393P)^2^+7.14P] where P = (Fo^2^+2F~c~^2^)/3'
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^(Fo^2^)+(0.0393P)^2^+7.14P] where P = (Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7127(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C84 H60 Ag4.46 Cu0.54 N1 P2'
_cod_database_code               2003570