Bis[2-(benzimidazol-2-yl)phenolato]zinc(II)‒[2-(benzimidazol-2-yl)phenolato][2-(benzimidazol-2-yl)-4-bromophenolato]zinc(II)‒ethanol‒water (0.67/0.33/2/0.5)
Tong, Yi-Ping; Acta Crystallographica Section E 61 (2005) m1771–m1773; doi:10.1107/S1600536805025328

data_2206627
_publ_section_title
;Bis[2-(benzimidazol-2-yl)phenolato]zinc(II)--[2-(benzimidazol-2-yl)phenolato][2-(benzimidazol-2-yl)-4-bromophenolato]zinc(II)--ethanol--water
 (0.67/0.33/2/0.5)
;
_journal_coeditor_code           BR6209
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1771
_journal_page_last               m1773
_journal_paper_doi               10.1107/S1600536805025328
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Zn (C13 H9 N2 O1) (C13 H8.67 Br0.33 N2 O1)], 2C2 H6 O, 0.5H2 O'
_chemical_formula_moiety
'C26 H17.67 Br0.33 N4 O2 Zn1, 2C2 H6 O, 0.5H2 O'
_chemical_formula_sum            'C30 H30.67 Br0.33 N5 O4.5 Zn'
_chemical_formula_weight         611.26
_chemical_name_systematic
;
[2-(Benzimidazol-2-yl)phenolato]zinc(II)--[2-(benzimidazol-2-
yl)phenolato][2-(benzimidazol-2-yl)-4-bromophenolato]zinc(II)--ethanol--water
(0.67/0.33/2/0.5)
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.459(3)
_cell_length_b                   9.4080(10)
_cell_length_c                   19.053(2)
_cell_measurement_reflns_used    1648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.26
_cell_volume                     5818.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12802
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2531
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.535
_refine_ls_abs_structure_details 'Flack (1983), 1772 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0645
_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^)+(0.1164P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                2387
_reflns_number_total             4727
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6209.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5818.5(10)
_cod_original_formula_sum        'C30 H30.67 Br0.33 N5 O4.5 Zn1'
_cod_database_code               2206627