Crystal structure of tris(μ-bis{4-[(pyridin-2-ylmethylidene)amino]phenyl}methane-κ^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>''')dizinc tetrakis(tetrafluoridoborate) acetonitrile trisolvate
Alexandru, Maria-Gabriela; Dumitru, Florina; Acta Crystallographica Section E 71 (2015) m271–m272; doi:10.1107/S205698901502455X

data_2241512
_publ_section_title
;
 Crystal structure of
 tris(\m-bis{4-[(pyridin-2-ylmethylidene)amino]phenyl}methane-\k^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>''')dizinc
 tetrakis(tetrafluoridoborate) acetonitrile trisolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m271
_journal_page_last               m272
_journal_paper_doi               10.1107/S205698901502455X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn2 (C25 H20 N4)3] (B F4)4, 3C2 H3 N'
_chemical_formula_moiety         'C75 H60 N12 Zn2 2+, 4(B F4 -), 3(C2 H3 N)'
_chemical_formula_sum            'C81 H69 B4 F16 N15 Zn2'
_chemical_formula_weight         1730.49
_chemical_name_systematic
;Tris(\m-bis{4-[(pyridin-2-ylmethylidene)amino]phenyl}methane-\k^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>''')
tetrakis(tetrafluoridoborate) acetonitrile trisolvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.7130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   54.177(4)
_cell_length_b                   13.6929(9)
_cell_length_c                   21.9343(14)
_cell_measurement_reflns_used    4655
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      17.89
_cell_measurement_theta_min      2.28
_cell_volume                     16190.9(19)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85662
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         0.755
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_correction_T_min  0.7668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             7072
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         16566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.1155
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+80.9103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                11969
_reflns_number_total             16566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fk2093sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        16191.0(18)
_cod_database_code               2241512
_cod_database_fobs_code          2241512
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.842
_shelx_hkl_checksum              7249
_shelx_res_checksum              34402
_shelxl_version_number           .2013