Thiocyanato complexes of the coinage metals: synthesis and crystal structures of the polymeric pyridine complexes [Ag xCuy(SCN)x + y(py)z]
Krautscheid, Harald; Emig, Norbert; Klaassen, Nicole; Seringer, Petra; Journal of the Chemical Society, Dalton Transactions  (1998) 3071–; doi:10.1039/a803468k

data_7702327
_publ_section_title
;
 Thiocyanato complexes of the coinage metals: synthesis and crystal
 structures of the polymeric pyridine complexes
 [Ag&#x200A;xCuy(SCN)x&#x2005;+&#x2005;y(py)z]
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3071
_journal_paper_doi               10.1039/a803468k
_journal_year                    1998
_chemical_formula_structural     '[Cu(SCN)(NC5H5)]'
_chemical_formula_sum            'C6 H5 Cu N2 S'
_chemical_formula_weight         200.72
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.435(9)
_cell_length_b                   3.855(2)
_cell_length_c                   11.159(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     715.1(7)
_computing_cell_refinement       'STOE dif4'
_computing_data_collection       'STOE dif4'
_computing_data_reduction        'STOE redu4'
_computing_molecular_graphics    SCHAKAL92
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      270(2)
_diffrn_measurement_device       'STOE STADI IV'
_diffrn_measurement_method       'theta-omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1559
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_interval_time  '2 h'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_type   'Psi scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.038
_refine_diff_density_min         -.574
_refine_diff_density_rms         .117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.001(1)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1551
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_obs          0.0396
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1123
_refine_ls_wR_factor_obs         0.1040
_reflns_number_observed          1283
_reflns_number_total             1551
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            k803468.txt
_cod_data_source_block           e7a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to 'w=1/[s^2^(Fo^2^)+(
0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        715.1(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7702327