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_7011710
_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
;
Cu (C18 H18 N4 O2)2 (Cl O4)2 (C H4 O) (H2 O)1.5
;
_chemical_formula_sum            'C37 H43 Cl2 Cu N8 O14.5'
_chemical_formula_weight         966.3
_chemical_name_systematic
;
Bis[(S,S)-1,2-bis(1methyl-benzimidazol-2-yl)-1,2-ethanediol] 
copper(II) diperchlorate, 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2000-12-13
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2002-03-06
_cell_angle_alpha                90.00000
_cell_angle_beta                 93.839(9)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   23.7683(18)
_cell_length_b                   11.3948(7)
_cell_length_c                   16.5706(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.7
_cell_volume                     4477.8(5)
_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  .060
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            .243760+05
_diffrn_reflns_theta_max         25.92
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .68
_exptl_absorpt_correction_T_max  .9366
_exptl_absorpt_correction_T_min  .8216
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .10
_refine_diff_density_max         .654
_refine_diff_density_min         -.603
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   .05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.712
_refine_ls_number_parameters     622
_refine_ls_number_reflns         5789
_refine_ls_R_factor_gt           .066
_refine_ls_shift/su_max          .02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .076
_reflns_number_gt                5789
_reflns_number_total             8597
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b203229e.txt
_cod_data_source_block           VIOLET
_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        4477.8(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C37 H43 N8 O14.5 Cl2 Cu'
_cod_database_code               7011710