Crystal structure of tetrachlorido(1E,1′E)-N,N′-((1,4-phenylenebis(propane-2,2-diyl))bis(4,1-phenylene))bis(1-(pyridin-2-yl-κN)methanimine-κN)dizinc(II), C36H34N4Zn2Cl4
Li, Xiaokang; Jiang, Yangqing; Xu, Guohai; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 549–550; doi:10.1515/ncrs-2015-0183

data_8106936
_publ_section_title
;
 Crystal structure of
 tetrachlorido(1E,1&#x2032;E)-N,N&#x2032;-((1,4-phenylenebis(propane-2,2-diyl))bis(4,1-phenylene))bis(1-(pyridin-2-yl-\kN)methanimine-\kN)dizinc(II),
 C36H34N4Zn2Cl4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              549
_journal_page_last               550
_journal_paper_doi               10.1515/ncrs-2015-0183
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C36 H34 Cl4 N4 Zn2'
_chemical_formula_sum            'C36 H34 Cl4 N4 Zn2'
_chemical_formula_weight         795.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.862(30)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4932(15)
_cell_length_b                   18.4540(37)
_cell_length_c                   12.9670(26)
_cell_measurement_reflns_used    4179
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     1766.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)[3]'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS(Sheldrick, 2008)[4]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4042
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.4911
_exptl_absorpt_correction_T_min  0.3714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.49
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.1413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                3058
_reflns_number_total             4042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0183_suppl.cif
_cod_data_source_block           sad88
_cod_original_cell_volume        1766.57(59)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106936