Bis(2-chloro-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(thiocyanato-κ<i>N</i>)zinc (2-chloro-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')tris(thiocyanato-κ<i>N</i>)zincate
Liu, Qing Hua; Liu, Shu Lian; Chi, Yan Hui; Shi, Jing Min; Acta Crystallographica Section E 68 (2012) m202–; doi:10.1107/S1600536812002280

data_2233422
_publ_section_title
;
 Bis(2-chloro-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(thiocyanato-\k<i>N</i>)zinc
 (2-chloro-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')tris(thiocyanato-\k<i>N</i>)zincate
;
_journal_coeditor_code           CV5234
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m202
_journal_paper_doi               10.1107/S1600536812002280
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn (N C S) (C12 H7 Cl N2)2] [Zn (N C S)3 (C12 H7 Cl N2)]'
_chemical_formula_moiety         'C25 H14 Cl2 N5 S Zn, C15 H7 Cl N5 S3 Zn'
_chemical_formula_sum            'C40 H21 Cl3 N10 S4 Zn2'
_chemical_formula_weight         1007.00
_chemical_name_systematic
;
Bis(2-chloro-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(thiocyanato-
\k<i>N</i>)zinc (2-chloro-1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')tris(thiocyanato-\k<i>N</i>)zincate
;
_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                111.163(2)
_cell_angle_beta                 98.201(2)
_cell_angle_gamma                111.273(2)
_cell_formula_units_Z            4
_cell_length_a                   15.259(2)
_cell_length_b                   17.957(3)
_cell_length_c                   18.665(3)
_cell_measurement_reflns_used    4824
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.578
_cell_measurement_theta_min      2.22
_cell_volume                     4218.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24046
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.7547
_exptl_absorpt_correction_T_min  0.5075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.858
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         17019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1377P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2497
_reflns_number_gt                9850
_reflns_number_total             17019
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5234.cif
_cod_data_source_block           I
_cod_original_cell_volume        4218.5(10)
_cod_database_code               2233422
_cod_database_fobs_code          2233422