Metal‒α,ω-Dicarboxylate Complexes. II. <i>catena</i>-Poly[bis(imidazole-<i>N</i>^3^)copper(II)-di-μ-adipato(1 ‒)-<i>O</i>^1^:<i>O</i>^6^;<i>O</i>^6^:<i>O</i>^1^]
Suresh, E.; Bhadbhade, M. M.; Acta Crystallographica Section C 53 (1997) 422–425; doi:10.1107/S0108270196014138

data_2006046
_publ_contact_author
;
        Mohan M. Bhadbhade
        Sophisticated Analytical Instruments Division
        Central Salt And Marine Chemicals Research Institute
        Bhavnagar-364 002
        Gujarat State
        INDIA
;
_publ_section_title
;
 Metal--\a,\w-Dicarboxylate Complexes. II.
 <i>catena</i>-Poly[bis(imidazole-<i>N</i>^3^)copper(II)-di-\m-adipato(1
 --)-<i>O</i>^1^:<i>O</i>^6^;<i>O</i>^6^:<i>O</i>^1^]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              422
_journal_page_last               425
_journal_paper_doi               10.1107/S0108270196014138
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (C3 H4 N2)2 (C6 H9 O4)2]'
_chemical_formula_structural     '[Cu1(C6H9O4)~2~(C3N2H4)~2~]n'
_chemical_formula_sum            'C18 H26 Cu N4 O8'
_chemical_formula_weight         489.97
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.613(2)
_cell_length_b                   15.402(3)
_cell_length_c                   12.928(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     2109.6(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe, Le Page, Lee & White, 1986)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  ' graphite '
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1375
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark bluish violet'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.197
_refine_ls_extinction_coef       ' none'
_refine_ls_extinction_method     ' none'
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    'H atoms refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_obs          0.0291
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0404P)^2^+3.2127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0768
_refine_ls_wR_factor_obs         0.0747
_reflns_number_observed          1205
_reflns_number_total             1375
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1043.cif
_cod_data_source_block           default
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0404P)^2^+3.2127P] 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^)+(0.0404P)^2^+3.2127P] 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_original_formula_sum        'C18 H26 Cu1 N4 O8'
_cod_database_code               2006046