1,2-Bis(2-benzimidazolyl)-1,2-ethanediol, a chiral, tridentate, facially coordinating ligand
Katharina Isele; Vanessa Broughton; Craig J. Matthews; Alan F. Williams; Gérald Bernardinelli; Patrick Franz; Silvio Decurtins; J. Chem. Soc., Dalton Trans.  (2002) 3899–3905; doi:10.1039/b203229e

data_7011711
_publ_section_title
;
 1,2-Bis(2-benzimidazolyl)-1,2-ethanediol, a chiral, tridentate,
 facially coordinating ligand
;
_journal_issue                   20
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3899
_journal_page_last               3905
_journal_paper_doi               10.1039/b203229e
_journal_year                    2002
_chemical_formula_moiety
;
Ni(C16 H13 N4 O2)2 (N O3)2 (C2 H6 O)2
;
_chemical_formula_sum            'C36 H38 N10 Ni O12'
_chemical_formula_weight         861.6
_chemical_name_systematic
;
Rac-bis[1,2-bis(1H-benzimidazol-2-yl)-1,2-ethanediol] 
nickel(II) dinitrate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2000-03-28
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2002-03-06
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.565(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   22.6083(11)
_cell_length_b                   11.5953(7)
_cell_length_c                   15.0449(7)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    200
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.3
_cell_volume                     3918.2(4)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    Multan_87
_diffrn_detector_area_resol_mean 6
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            .247710+05
_diffrn_reflns_theta_max         25.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .57
_exptl_absorpt_correction_T_max  .9734
_exptl_absorpt_correction_T_min  .8685
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .048
_refine_diff_density_max         .56
_refine_diff_density_min         -.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.35
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2921
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .00037
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0001(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .043
_reflns_number_gt                2776
_reflns_number_total             3808
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b203229e.txt
_cod_data_source_block           ISKA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C36 H38 N10 O12 Ni'
_cod_database_code               7011711