(Isoquinoline-2κ<i>N</i>)bis[μ-1-(2-oxidobenzylidene)-4-phenylthiosemicarbazonato]-1:2κ^4^<i>S</i>,<i>N</i>,<i>O</i>:<i>O</i>;1:2κ^4^<i>O</i>:<i>O</i>,<i>N</i>,<i>S</i>-(quinoline-1κ<i>N</i>)dizinc(II) hemiquinoline hemiisoquinoline solvate
Deng, Zhao-Peng; Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1650–m1650; doi:10.1107/S1600536807022179

data_2213975
_publ_section_title
;(Isoquinoline-2\k<i>N</i>)bis[\m-1-(2-oxidobenzylidene)-4-phenylthiosemicarbazonato]-1:2\k^4^<i>S</i>,<i>N</i>,<i>O</i>:<i>O</i>;1:2\k^4^<i>O</i>:<i>O</i>,<i>N</i>,<i>S</i>-(quinoline-1\k<i>N</i>)dizinc(II)
 hemiquinoline hemiisoquinoline solvate
;
_journal_coeditor_code           SJ2316
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1650
_journal_page_last               m1650
_journal_paper_doi               10.1107/S1600536807022179
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn2 (C14 H11 N3 O S)2 (C9 H7 N)2] , 0.5C9 H7 N , 0.5C9 H7 N'
_chemical_formula_moiety
'(C14 H11 N3 O S)2 (C9 H7 N) (C9 H7 N) Zn2 , 0.5C9 H7 N , 0.5C9 H7 N'
_chemical_formula_sum            'C55 H43 N9 O2 S2 Zn2'
_chemical_formula_weight         1056.84
_chemical_name_systematic
;
(Isoquinoline-2\k<i>N</i>)bis[\m-1-(2-oxidobenzylidene)-4-
phenylthiosemicarbazonato]-1:2\k^4^S,N,O:O;1:2\k^4^O:O,N,S-(quinoline-
1\k<i>N</i>)dizinc(II) hemiquinoline hemiisoquinoline solvate
;
_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           SHELXL97
_cell_angle_alpha                103.5680(8)
_cell_angle_beta                 90.1886(7)
_cell_angle_gamma                91.6505(8)
_cell_formula_units_Z            4
_cell_length_a                   11.1001(2)
_cell_length_b                   21.2080(5)
_cell_length_c                   21.6944(5)
_cell_measurement_reflns_used    33410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4962.25(19)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49299
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         22670
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1145P)^2^+3.0297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.177
_refine_ls_wR_factor_ref         0.205
_reflns_number_gt                15723
_reflns_number_total             22670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2316.cif
_cod_data_source_block           I
_cod_original_cell_volume        4962.3(2)
_cod_database_code               2213975
_cod_database_fobs_code          2213975