Bis[μ-2-(1-butylbenzimidazol-2-yl)phenolato]-1κ<i>N</i>^3^:2κ<i>O</i>;1κ<i>O</i>:2κ<i>N</i>^3^-bis{[2-(1-butylbenzimidazol-2-yl)phenolato-κ^2^<i>N</i>^3^,<i>O</i>]zinc(II)} 2-(1-butylbenzimidazol-2-yl)phenol disolvate
Tong, Yi-Ping; Lin, Yan-Wen; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m1915–m1917; doi:10.1107/S1600536805027418

data_2206867
_publ_section_title
;Bis[\m-2-(1-butylbenzimidazol-2-yl)phenolato]-1\k<i>N</i>^3^:2\k<i>O</i>;1\k<i>O</i>:2\k<i>N</i>^3^-bis{[2-(1-butylbenzimidazol-2-yl)phenolato-\k^2^<i>N</i>^3^,<i>O</i>]zinc(II)}
 2-(1-butylbenzimidazol-2-yl)phenol disolvate
;
_journal_coeditor_code           BT6722
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1915
_journal_page_last               m1917
_journal_paper_doi               10.1107/S1600536805027418
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn2 (C17 H17 N2 O)4], 2C17 H18 N2 O'
_chemical_formula_moiety         'C68 H68 N8 O4 Zn2, 2C17 H18 N2 O'
_chemical_formula_sum            'C102 H104 N12 O6 Zn2'
_chemical_formula_weight         1724.71
_chemical_name_systematic
;
Bis[\m-2-(1-butylbenzimidazol-2-yl)phenolato]-\k^2^N^3^,O';\k^2^N^3'^,O-
bis{[2-(1-butylbenzimidazol-2-yl)phenolato-\k^2^N^3^,O]zinc(II)}
2-(1-butylbenzimidazol-2-yl)phenol disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.070(2)
_cell_angle_beta                 105.9270(10)
_cell_angle_gamma                103.382(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7500(10)
_cell_length_b                   11.8390(10)
_cell_length_c                   18.709(2)
_cell_measurement_reflns_used    1973
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      2.2
_cell_volume                     2210.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \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  0.028
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11754
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7679
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1132P)^2^+0.1952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.172
_refine_ls_wR_factor_ref         0.196
_reflns_number_gt                5409
_reflns_number_total             7679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6722.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        2210.0(3)
_cod_database_code               2206867
_cod_database_fobs_code          2206867