Poly[bis(benzimidazole-<i>N</i>^3^)copper(II)-μ-acetylenedicarboxylato-<i>O</i>:<i>O</i>'-μ-aqua] and Poly[bis(benzimidazole-<i>N</i>^3^)copper(II)-μ-aqua-μ-fumarato-<i>O</i>:<i>O</i>']
Sieroń, Lesław; Bukowska-Strzyżewska, Maria; Acta Crystallographica Section C 54 (1998) 1431–1435; doi:10.1107/S0108270198004880

data_2007734
_publ_section_title
;Poly[bis(benzimidazole-<i>N</i>^3^)copper(II)-\m-acetylenedicarboxylato-<i>O</i>:<i>O</i>'-\m-aqua]
 and
 Poly[bis(benzimidazole-<i>N</i>^3^)copper(II)-\m-aqua-\m-fumarato-<i>O</i>:<i>O</i>']
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1431
_journal_page_last               1435
_journal_paper_doi               10.1107/S0108270198004880
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Cu (C4 O4) (C7 H6 N2)2 (H2 O)]'
_chemical_formula_sum            'C18 H14 Cu N4 O5'
_chemical_formula_weight         429.88
_chemical_name_systematic
;
Poly[bis(benzimidazole-N^3^)copper(II)-\m-aqua-\m-
acetylenedicarboxylato-O:O']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1670(10)
_cell_length_b                   14.712(2)
_cell_length_c                   10.1800(10)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      4.3
_cell_volume                     1772.0(3)
_computing_cell_refinement       'P3 software'
_computing_data_collection       'P3 software'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FK60-10 Siemens Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2009
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.27
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.028
_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^)+(0.033P)^2^+1.824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                1679
_reflns_number_total             1923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1272.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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^)+(0.033P)^2^+1.824P] 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^)+(0.033P)^2^+1.824P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007734