<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_2008791
_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(C10 H16 O4 )(C7 H6 N2 )2 ] , 2H2 O'
_chemical_formula_sum            'C24 H32 Cu N4 O6'
_chemical_formula_weight         536.08
_chemical_name_systematic
;
catena-Poly[bis(benzimidazole-N^3^)copper(II)-\m-sebacato-O,O':O'',O''']
Dihydrate
;
_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                74.68(3)
_cell_angle_beta                 74.46(3)
_cell_angle_gamma                71.13(3)
_cell_formula_units_Z            1
_cell_length_a                   6.850(4)
_cell_length_b                   9.071(3)
_cell_length_c                   11.208(4)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      4.2
_cell_volume                     622.7(5)
_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 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2605
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        75.12
_diffrn_reflns_theta_max         75.12
_diffrn_reflns_theta_min         4.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             281
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.694
_refine_ls_extinction_coef       0.0050(8)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0537P)^2^+0.4765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                2244
_reflns_number_total             2448
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1349.cif
_cod_data_source_block           II
_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 'calc w =
1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.4765P] 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^)+(0.0537P)^2^+0.4765P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008791