<i>catena</i>-Poly[[(isoquinoline-κ<i>N</i>)(triphenylphospane-κ<i>P</i>)copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Li, Jian-Bao; Zhou, Li-Li; Wu, Man-Hua; Jin, Qiong-Hua; Zhang, Cun-Lin; Acta Crystallographica Section E 68 (2012) m283–m284; doi:10.1107/S1600536812004837

data_2233877
_publ_section_title
;
 <i>catena</i>-Poly[[(isoquinoline-\k<i>N</i>)(triphenylphospane-\k<i>P</i>)copper(I)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>]
;
_journal_coeditor_code           HY2511
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m283
_journal_page_last               m284
_journal_paper_doi               10.1107/S1600536812004837
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N C S) (C9 H7 N) (C18 H15 P)]'
_chemical_formula_moiety         'C28 H22 Cu N2 P S'
_chemical_formula_sum            'C28 H22 Cu N2 P S'
_chemical_formula_weight         513.05
_chemical_name_systematic
;
<i>catena</i>-Poly[[(isoquinoline-\k<i>N</i>)(triphenylphospane-
\k<i>P</i>)copper(I)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.9610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9573(13)
_cell_length_b                   10.5506(11)
_cell_length_c                   18.9241(18)
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.55
_cell_volume                     2446.7(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12067
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.8237
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0387P)^2^+1.2684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                2656
_reflns_number_total             4313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2511.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233877
_cod_database_fobs_code          2233877