Dibromidobis(4-hydroxy-1,5-dimethyl-2-phenyl-3-pyrazolone)zinc(II)
Lemoine, Pascale; Viossat, Bernard; Brion, Jean Daniel; Bekaert, Alain; Acta Crystallographica Section E 64 (2008) m891–m892; doi:10.1107/S1600536808016838

data_2218674
_publ_section_title
;
 Dibromidobis(4-hydroxy-1,5-dimethyl-2-phenyl-3-pyrazolone)zinc(II)
;
_journal_coeditor_code           DN2351
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m891
_journal_page_last               m892
_journal_paper_doi               10.1107/S1600536808016838
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Br2 (C11 H12 N2 O2)2]'
_chemical_formula_moiety         'C22 H24 Br2 N4 O4 Zn'
_chemical_formula_sum            'C22 H24 Br2 N4 O4 Zn'
_chemical_formula_weight         633.64
_chemical_name_systematic
;
Dibromidobis(4-hydroxy-1,5-dimethyl-2-phenyl-3-pyrazolone)zinc(II)
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.824(3)
_cell_length_b                   9.824(3)
_cell_length_c                   26.120(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      6.963
_cell_measurement_theta_min      2.193
_cell_volume                     2520.9(11)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;ORTEPIII (Burnett & Johnson, 1996) and ORTEP32 for Windows
(Farrugia, 1997)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 20087)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w - 2\q'
_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  0.0913
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15417
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.179
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.299
_refine_ls_abs_structure_details 'Flack (1983), 3602 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.015(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                3152
_reflns_number_total             7354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2351.cif
_cod_data_source_block           I
_cod_original_cell_volume        2521.0(10)
_cod_original_sg_symbol_Hall     P4w
_cod_original_sg_symbol_H-M      P41
_cod_database_code               2218674
_cod_database_fobs_code          2218674