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_7011712
_publ_section_title
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 1,2-Bis(2-benzimidazolyl)-1,2-ethanediol, a chiral, tridentate,
 facially coordinating ligand
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_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
;
Ni2 (C18 H17.5 N4 O2)4 (Cl O4)4 (C2 H6 O)3
;
_chemical_formula_sum            'C78 H88 Cl2 N16 Ni2 O19'
_chemical_formula_weight         1742.1
_chemical_name_systematic
;
Bis-[bis[(R,R)-1,2-bis(1methyl-benzimidazol-2-yl)-1,2-ethanediol] 
nickel(II) diperchlorate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2000-02-23
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   17.1566(8)
_cell_length_b                   20.6583(9)
_cell_length_c                   24.1454(15)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.2
_cell_volume                     8557.8(8)
_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  .077
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            .541140+05
_diffrn_reflns_theta_max         25.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .58
_exptl_absorpt_correction_T_max  .8995
_exptl_absorpt_correction_T_min  .8649
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisme
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .22
_refine_diff_density_max         .751
_refine_diff_density_min         -.372
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.958
_refine_ls_number_parameters     551
_refine_ls_number_reflns         4744
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .00064
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0004(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .051
_reflns_number_gt                4744
_reflns_number_total             8342
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b203229e.txt
_cod_data_source_block           ISEL
_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_formula_sum        'C78 H88 N16 O19 Cl2 Ni2'
_cod_database_code               7011712