Bis(thiocyanato-κ<i>N</i>)bis(triphenylphosphine oxide-κ<i>O</i>)zinc(II)
Li, Yinhuai; Acta Crystallographica Section E 63 (2007) m2359–m2359; doi:10.1107/S1600536807039700

data_2215023
_publ_section_title
;
 Bis(thiocyanato-\k<i>N</i>)bis(triphenylphosphine
 oxide-\k<i>O</i>)zinc(II)
;
_journal_coeditor_code           BT2473
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2359
_journal_page_last               m2359
_journal_paper_doi               10.1107/S1600536807039700
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn1 (N1 C1 S1)2 (C18 H15 O1 P1)2]'
_chemical_formula_moiety         'C38 H30 N2 O2 P2 S2 Zn'
_chemical_formula_sum            'C38 H30 N2 O2 P2 S2 Zn'
_chemical_formula_weight         738.07
_chemical_name_systematic
;
Bis(thiocyanato-\kN)bis(triphenylphosphine oxide-\kO)zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.799(3)
_cell_angle_beta                 98.316(3)
_cell_angle_gamma                95.098(3)
_cell_formula_units_Z            4
_cell_length_a                   9.9695(6)
_cell_length_b                   19.6036(12)
_cell_length_c                   21.2407(12)
_cell_measurement_reflns_used    22725
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.15
_cell_volume                     3610.2(4)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.8976
_exptl_absorpt_correction_T_min  0.8374
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0405P)^2^+0.9616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                10612
_reflns_number_total             12513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2473.cif
_cod_data_source_block           I
_cod_database_code               2215023
_cod_database_fobs_code          2215023