Bis(1,10-phenanthroline)dithiocyanatozinc(II)
Ying-Ying Liu; Jian-Fang Ma; Jin Yang; Acta Crystallographica Section E 61 (2005) m2367–m2368; doi:10.1107/S1600536805033714

data_2207372
_publ_section_title
;
 Bis(1,10-phenanthroline)dithiocyanatozinc(II)
;
_journal_coeditor_code           WK6066
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2367
_journal_page_last               m2368
_journal_paper_doi               10.1107/S1600536805033714
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (N C S)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C26 H16 N6 S2 Zn'
_chemical_formula_sum            'C26 H16 N6 S2 Zn'
_chemical_formula_weight         541.98
_chemical_name_systematic
;
Bis(1,10-phenanthroline)dithiocyanatozinc(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.147(5)
_cell_length_b                   10.088(5)
_cell_length_c                   17.549(5)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     2327.5(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0467P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                1505
_reflns_number_total             2901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6066.cif
_cod_data_source_block           I
_cod_database_code               2207372
_cod_database_fobs_code          2207372