A second polymorph of <i>catena</i>-poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]
Zhang, Shi-Shen; Chen, Li-Jiang; Han, Yi-Feng; Acta Crystallographica Section E 67 (2011) m398–; doi:10.1107/S1600536811001759

data_2229765
_publ_section_title
;
 A second polymorph of
 <i>catena</i>-poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
;
_journal_coeditor_code           NG5084
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m398
_journal_paper_doi               10.1107/S1600536811001759
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N C S)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C14 H8 Cu N4 S2'
_chemical_formula_sum            'C14 H8 Cu N4 S2'
_chemical_formula_weight         359.90
_chemical_name_systematic
;
<i>catena</i>-Poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N'</i>)copper(II)]-
di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
;
_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_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                 111.034(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0353(13)
_cell_length_b                   10.3081(9)
_cell_length_c                   10.2670(9)
_cell_measurement_reflns_used    1647
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.798
_cell_measurement_theta_min      2.518
_cell_volume                     1386.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3938
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.314
_refine_ls_extinction_coef       0.0008(3)
_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   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0475P)^2^+0.5818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                1254
_reflns_number_total             1362
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5084.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229765
_cod_database_fobs_code          2229765