Crystal structure of tetrakis(μ~2~-(<i>E</i>)-2,4-dibromo-6-{[2-(pyridin-2-yl)ethyl]iminomethyl}phenolato)trizinc bis(perchlorate) acetonitrile disolvate
Okeke, Ugochukwu; Otchere, Raymond; Gultneh, Yilma; Butcher, Ray J.; Acta Crystallographica Section E 74 (2018) 1380–1383; doi:10.1107/S2056989018012100

data_2242623
_publ_section_title
;
 Crystal structure of
 tetrakis(\m~2~-(<i>E</i>)-2,4-dibromo-6-{[2-(pyridin-2-yl)ethyl]iminomethyl}phenolato)trizinc
 bis(perchlorate) acetonitrile disolvate
;
_journal_coeditor_code           JJ2202
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1380
_journal_page_last               1383
_journal_paper_doi               10.1107/S2056989018012100
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Zn3 (C14 H11 Br2 N2 O1)4] (Cl O4)2, 2C2 H3 N'
_chemical_formula_moiety
'C56 H44 Br8 N8 O4 Zn3 2+, 2(Cl O4 -), 2(C2 H3 N)'
_chemical_formula_sum            'C60 H50 Br8 Cl2 N10 O12 Zn3'
_chemical_formula_weight         2009.39
_chemical_name_systematic
'Tetrakis(\m~2~-(<i>E</i>)-2,4-dibromo-6-{[2-(pyridin-2-yl)ethyl]iminomethyl}phenolato)trizinc bis(perchlorate) acetonitrile disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 132.8570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.797(3)
_cell_length_b                   13.8527(12)
_cell_length_c                   21.135(3)
_cell_measurement_reflns_used    6020
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.51
_cell_volume                     6609.7(13)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23422
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.191
_diffrn_reflns_theta_min         1.725
_exptl_absorpt_coefficient_mu    6.067
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                5978
_reflns_number_total             7310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jj2202sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6609.6(13)
_cod_database_code               2242623
_cod_database_fobs_code          2242623
_shelx_hkl_checksum              42286
_shelx_res_checksum              56922