Crystal structure of poly[(μ~3~-thiocyanato-κ^3^<i>N</i>:<i>S</i>:<i>S</i>)(trimethylphosphine sulfide-κ<i>S</i>)copper(I)]
Corfield, Peter W. R.; Acta Crystallographica Section E 70 (2014) 281–285; doi:10.1107/S1600536814021412

data_2240029
_publ_section_title
;
 Crystal structure of
 poly[(\m~3~-thiocyanato-\k^3^<i>N</i>:<i>S</i>:<i>S</i>)(trimethylphosphine
 sulfide-\k<i>S</i>)copper(I)]
;
_journal_coeditor_code           PK2530
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              281
_journal_page_last               285
_journal_paper_doi               10.1107/S1600536814021412
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (N C S) (C3 H9 P S)]'
_chemical_formula_moiety         'C4 H9 Cu1 N1 P1 S2'
_chemical_formula_sum            'C4 H9 Cu N P S2'
_chemical_formula_weight         229.75
_chemical_name_common
'trimethylposphinesulfidecopper(I) thiocyanate'
_chemical_name_systematic
;
Poly[(\m~3~-thiocyanato-\k^3^<i>N</i>:<i>S</i>:<i>S</i>)(trimethylphosphine
sulfide-\k<i>S</i>)copper(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.945(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.793(3)
_cell_length_b                   14.091(3)
_cell_length_c                   22.064(7)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      41.0
_cell_measurement_theta_min      6.4
_cell_volume                     1779.2(11)
_computing_cell_refinement
;
Corfield (1972)
;
_computing_data_collection
;
Corfield (1972)
;
_computing_data_reduction
;
Data reduction followed procedures in Corfield <i>et al.</i> (1973) with
 <i>p</i> =
0.06,
with programs written by Corfield and by Graeme Gainsford
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
local superposition program (Corfield, 1972)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Picker 4-circle'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  'oriented graphite 200 reflection'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6315
_diffrn_reflns_theta_full        63.31
_diffrn_reflns_theta_max         63.31
_diffrn_reflns_theta_min         3.73
_diffrn_standards_decay_%        0.6(4)
_diffrn_standards_interval_count 400
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    8.73
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Busing & Levy, 1957)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      1.709
_exptl_crystal_density_method    flotation
_exptl_crystal_description       rod
_exptl_crystal_F_000             928
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .059
_exptl_crystal_size_min          .049
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.305
_refine_ls_extinction_coef       0.00128(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                2144
_reflns_number_total             2912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2530sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H9 Cu1 N1 P1 S2'
_cod_database_code               2240029
_cod_database_fobs_code          2240029