(4'-Phenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(thiocyanato-κ<i>N</i>)zinc(II) unknown solvate
Wang, An-ran; Wang, Cong; Li, Sheng-Li; IUCrData 1 (2016) x161758–; doi:10.1107/S2414314616017582

data_1544579
_publ_section_title
;
 (4'-Phenyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(thiocyanato-\k<i>N</i>)zinc(II)
 unknown solvate
;
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161758
_journal_paper_doi               10.1107/S2414314616017582
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Zn (N C S)2 (C21 H15 N3)]'
_chemical_formula_moiety         'C23 H15 N5 S2 Zn'
_chemical_formula_sum            'C23 H15 N5 S2 Zn'
_chemical_formula_weight         490.89
_chemical_name_systematic
'(4'-Phenyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(thiocyanato-\k<i>N</i>)zinc(II) unknown solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.217(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.518(5)
_cell_length_b                   25.095(5)
_cell_length_c                   23.137(5)
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.85
_cell_measurement_theta_min      2.26
_cell_volume                     6619(3)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1268
_diffrn_reflns_av_sigmaI/netI    0.1383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47455
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.7778
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
Total Potential Solvent Area Vol     60.9 Ang^3^
  per Unit Cell Vol   6619.0 Ang^3^ [ 0.9%]
Total Potential Solvent Accessible Void Vol(SOLV-Map Value) 61 \%A^3^
N: Electron Count Voids / Cell =     12
;
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0797
_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^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                5625
_reflns_number_total             11948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4075sup1.cif
_cod_data_source_block           I
_cod_database_code               1544579
_cod_database_fobs_code 1544579