<i>catena</i>-Poly[[bis(benzimidazole-<i>N</i>^3^)copper(II)]-μ-suberato-<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] and <i>catena</i>-poly[[[bis(benzimidazole-<i>N</i>^3^)copper(II)]-μ-sebacato-<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] dihydrate]
Sieroń, Lesław; Bukowska-Strzyżewska, Maria; Acta Crystallographica Section C 55 (1999) 1230–1234; doi:10.1107/S0108270199005399

data_2008790
_publ_section_title
;<i>catena</i>-Poly[[bis(benzimidazole-<i>N</i>^3^)copper(II)]-\m-suberato-<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
 and
 <i>catena</i>-poly[[[bis(benzimidazole-<i>N</i>^3^)copper(II)]-\m-sebacato-<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
 dihydrate]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1230
_journal_page_last               1234
_journal_paper_doi               10.1107/S0108270199005399
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Cu(C8 H12 O4 )(C7 H6 N2 )2 ]'
_chemical_formula_sum            'C22 H24 Cu N4 O4'
_chemical_formula_weight         471.99
_chemical_name_systematic
;
catena-Poly[bis(benzimidazole-N^3^)copper(II)-\m-suberato-O,O':O'',O''']
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.980(10)
_cell_angle_beta                 84.620(10)
_cell_angle_gamma                72.650(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3380(10)
_cell_length_b                   8.6269(5)
_cell_length_c                   8.8770(10)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2
_cell_measurement_theta_min      5.4
_cell_volume                     529.09(10)
_computing_cell_refinement       'KM4 software'
_computing_data_collection       'KM4 software (KUMA Diffraction, 1992)'
_computing_data_reduction        'DATARED (KUMA Difraction, 1992)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'KUMA KM-4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FK61-04 Seifert Cu tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0069
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2960
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        80.56
_diffrn_reflns_theta_max         80.56
_diffrn_reflns_theta_min         5.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             245
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.592
_refine_ls_extinction_coef       0.042(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0484P)^2^ + 0.2534P] where P=(Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2170
_reflns_number_total             2179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1349.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^) +
(0.0484P)^2^ + 0.2534P] where P=(Fo^2^ + 2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.0484P)^2^ +
0.2534P] where P=(Fo^2^ + 2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        529.10(10)
_cod_database_code               2008790