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_7011709
_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
;
Cu2 (C16 H14 N4 O2)4 (Cl O4)4 (C H2 Cl2) (C H3 C N)4 
;
_chemical_formula_sum            'C73 H70 Cl6 Cu2 N20 O24'
_chemical_formula_weight         1951.3
_chemical_name_systematic
;
Bis[(S,S)-1,2-bis (1H-benzimidazol-2-yl) -1,2- ethanediol] 
copper(II) diperchlorate  
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1997-07-10
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2002-03-06
_cell_angle_alpha                70.279(5)
_cell_angle_beta                 77.976(5)
_cell_angle_gamma                76.047(6)
_cell_formula_units_Z            1
_cell_length_a                   11.2960(10)
_cell_length_b                   12.3350(10)
_cell_length_c                   16.3570(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      37
_cell_measurement_theta_min      28.5
_cell_volume                     2061.9(3)
_computing_cell_refinement       xtal_latcon
_computing_data_collection       Stoe_Stadi-4
_computing_data_reduction        xtal_REFCAL_LSABS__SORTRF
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    multan_87
_diffrn_measurement_device_type  Stoe_Stadi-4_4-circle_diffractometer
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  'no equiv reflns'
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9556
_diffrn_reflns_theta_max         52.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  .711824
_exptl_absorpt_correction_T_min  .376524
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   xtal_lsabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .10
_refine_diff_density_max         .533
_refine_diff_density_min         -.643
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   .01(2)
_refine_ls_extinction_coef       2639(400)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.70
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         9076
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .00014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0005(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .056
_reflns_number_gt                9076
_reflns_number_total             9416
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b203229e.txt
_cod_data_source_block           BLUE
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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:

'_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        'C73 H70 N20 O24 Cl6 Cu2'
_cod_database_code               7011709