A Linear-Chain Copper(I) Coordination Polymer with Hexakis(methylthio)benzene
Suenaga, Yusaku; Kuroda-Sowa, Takayoshi; Munakata, Megumu; Maekawa, Masahiko; Morimoto, Hiroshi; Acta Crystallographica Section C 54 (1998) 1566–1569; doi:10.1107/S010827019800643X

data_2007791
_publ_section_title
;
 A Linear-Chain Copper(I) Coordination Polymer with
 Hexakis(methylthio)benzene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1566
_journal_page_last               1569
_journal_paper_doi               10.1107/S010827019800643X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu(C12 H18 S6)](P F6)'
_chemical_formula_moiety         'C12 H18 Cu1 S6 P1 F6'
_chemical_formula_sum            'C12 H18 Cu F6 P S6'
_chemical_formula_weight         563.1
_chemical_name_systematic
'hexamethylthiobenzenecopper(I) hexafluorophosphate'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.901(2)
_cell_length_b                   10.901(2)
_cell_length_c                   17.403(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      13.6
_cell_volume                     2068.0(6)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1991)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1357
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1136.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.310
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     66
_refine_ls_number_reflns         908
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0310
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0400
_reflns_number_observed          908
_reflns_number_total             1232
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            cf1226.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^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^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2068.1(7)
_cod_original_sg_symbol_H-M      'I 4/m '
_cod_original_formula_sum        'C12 H18 Cu1 F6 P1 S6'
_cod_database_code               2007791