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_7011713
_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(C18 H17 N4 O2)2 (H2 O)4 (C2 H6 O)'
_chemical_formula_sum            'C38 H48 N8 Ni O9'
_chemical_formula_weight         819.7
_chemical_name_systematic
;
Bis[(S,S)-1,2-bis(1methyl-benzimidazol-2-yl)-1,2-ethanediolate] 
nickel(II)
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2000-03-22
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2001-04-03
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   13.1970(5)
_cell_length_b                   13.1970(5)
_cell_length_c                   21.1154(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.0
_cell_volume                     3184.8(2)
_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  .055
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            .353730+05
_diffrn_reflns_theta_max         25.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_T_max  .9474
_exptl_absorpt_correction_T_min  .8971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .16
_refine_diff_density_max         .563
_refine_diff_density_min         -.728
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.74
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2742
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0003(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .055
_reflns_number_gt                2742
_reflns_number_total             4129
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b203229e.txt
_cod_data_source_block           SELE
_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_cell_volume        3184.8(3)
_cod_original_formula_sum        'C38 H48 N8 O9 Ni'
_cod_database_code               7011713