Tris[2-(1,3-thiazol-2-yl-κ<i>N</i>)-1<i>H</i>-benzimidazole-κ<i>N</i>^3^]zinc(II) dinitrate ethanol hemisolvate monohydrate at~100K
Oliveira, F. L.; Huber, P. C.; Almeida, W. P.; Sabino, J. R.; Aparicio, R.; Acta Crystallographica Section C 69 (2013) 119–122; doi:10.1107/S0108270112051372

data_2018782
_publ_section_title
;
 Tris[2-(1,3-thiazol-2-yl-\k<i>N</i>)-1<i>H</i>-benzimidazole-\k<i>N</i>^3^]zinc(II)
 dinitrate ethanol hemisolvate monohydrate at~100K
;
_journal_coeditor_code           GZ3218
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              119
_journal_page_last               122
_journal_paper_doi               10.1107/S0108270112051372
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Zn (C10 H7 N3 S1)3] (N O3)2, 0.5C2 H6 O, H2 O'
_chemical_formula_moiety
'C30 H21 N9 S3 Zn 2+, 2(N O3 -), 0.5(C2 H6 O), H2 O'
_chemical_formula_sum            'C31 H26 N11 O7.5 S3 Zn12'
_chemical_formula_weight         834.23
_chemical_name_systematic
;
Tris[2-(1,3-thiazol-2-yl-\k<i>N</i>)-1<i>H</i>-benzimidazole-
\k<i>N</i>^3^]zinc(II) dinitrate ethanol hemisolvate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                83.2800(10)
_cell_angle_beta                 84.3740(10)
_cell_angle_gamma                69.6110(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4687(2)
_cell_length_b                   12.8659(3)
_cell_length_c                   13.8539(3)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.6826
_cell_measurement_theta_min      2.4788
_cell_volume                     1733.76(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2010)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2010)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2010)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       'Bruker APEX CCD area-detector'
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            161151
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         12621
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.7321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                10491
_reflns_number_total             12621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3218.cif
_cod_data_source_block           I
_cod_database_code               2018782
_cod_database_fobs_code          2018782