<i>catena</i>-Poly[[tetrakis(imidazole-<i>N</i>^3^)copper(II)]-μ-(dichromato-<i>O</i>:<i>O</i>')]
Pan, Long; Zheng, Nengwu; Zhou, Xiaoyu; Wu, Yonggang; Wu, Qingsheng; Jin, Xianglin; Acta Crystallographica Section C 54 (1998) 1802–1804; doi:10.1107/S0108270198006660

data_2007898
_publ_contact_author
;
      Dr Long Pan
      Department of Chemistry
      University of Science & Technology of China
      Hefei Anhui 230026
      People's Republic of China
;
_publ_section_title
<i>catena</i>-Poly[[tetrakis(imidazole-<i>N</i>^3^)copper(II)]-\m-(dichromato-<i>O</i>:<i>O</i>')]
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1802
_journal_page_last               1804
_journal_paper_doi               10.1107/S0108270198006660
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Cu Cr2 O7 (C3 H4 N2)4]'
_chemical_formula_sum            'C12 H16 Cr2 Cu N8 O7'
_chemical_formula_weight         551.87
_chemical_name_systematic
;
 catena-Poly[[tetrakis(imidazole-N^3^)copper(II)]-\m-[dichromato-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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.34(3)
_cell_angle_beta                 117.81(3)
_cell_angle_gamma                69.25(3)
_cell_formula_units_Z            2
_cell_length_a                   9.901(2)
_cell_length_b                   13.314(3)
_cell_length_c                   9.555(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      5
_cell_volume                     1041.7(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction        'SHELXS97 (Sheldrick, 1997b)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997s)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3893
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   '\y scan (Coppens et al., 1965)'
_exptl_crystal_colour            'Pale brown'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.529
_refine_ls_extinction_coef       0.0013(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment
'H atoms riding, with fixed U~iso~ = 0.08\%A^2^'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0362P)^2^+1.0728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                2734
_reflns_number_total             3662
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            cf1190.cif
_cod_data_source_block           cucr1
_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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0362P)^2^+1.0728P] 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^)+(0.0362P)^2^+1.0728P] 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        1041.7(4)
_cod_database_code               2007898