Di-μ-chlorido-bis{chlorido[(<i>R</i>)/(<i>S</i>)-1,5-diphenyl-3-(2-pyridyl-κ<i>N</i>)-2-pyrazoline-κ<i>N</i>^2^]zinc(II)}
Barceló-Oliver, Miquel; Terrón, Angel; García-Raso, Angel; Turel, Iztok; Morell, Marta; Acta Crystallographica Section E 66 (2010) m899–m900; doi:10.1107/S1600536810026127

data_2226877
_publ_section_title
;
 Di-\m-chlorido-bis{chlorido[(<i>R</i>)/(<i>S</i>)-1,5-diphenyl-3-(2-pyridyl-\k<i>N</i>)-2-pyrazoline-\k<i>N</i>^2^]zinc(II)}
;
_journal_coeditor_code           HB5500
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m899
_journal_page_last               m900
_journal_paper_doi               10.1107/S1600536810026127
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn2 Cl4 (C20 H17 N3)2]'
_chemical_formula_moiety         'C40 H34 Cl4 N6 Zn2'
_chemical_formula_sum            'C40 H34 Cl4 N6 Zn2'
_chemical_formula_weight         871.31
_chemical_name_systematic
;
Di-\m-chlorido-bis{chlorido[(<i>R</i>)/(<i>S</i>)-1,5-diphenyl-3-(2-
pyridyl-\k<i>N</i>)-2-pyrazoline-\k<i>N</i>^2^]zinc(II)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 129.494(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.600(3)
_cell_length_b                   8.6200(17)
_cell_length_c                   19.524(7)
_cell_measurement_reflns_used    2226
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3
_cell_volume                     1896.1(10)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD'
_diffrn_measurement_method       'profile fitted /o'
_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  0.0961
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17229
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.9808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                2206
_reflns_number_total             3467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5500.cif
_cod_data_source_block           I
_cod_original_cell_volume        1896.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226877
_cod_database_fobs_code          2226877