Structure of a Coordination Polymer Reminiscent of the Pleated Sheets Observed in Polypeptides: Diaqua(2,2'-bipyridine-3,3'-dicarboxylato)copper(II)
Ravikumar, K.; Swamy, G. Y. S. K.; Venkata Lakshmi, N.; Acta Crystallographica Section C 51 (1995) 608–611; doi:10.1107/S0108270194009789

data_2003372
_publ_section_title
;
 Structure of a Coordination Polymer Reminiscent of the Pleated Sheets
 Observed in Polypeptides:
 Diaqua(2,2'-bipyridine-3,3'-dicarboxylato)copper(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              608
_journal_page_last               611
_journal_paper_doi               10.1107/S0108270194009789
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C12 H10 Cu N2 O6'
_chemical_formula_weight         341.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.33(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.076(1)
_cell_length_b                   11.372(1)
_cell_length_c                   10.571(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      12
_cell_volume                     1191.6(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1777
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.87
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.47
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1118
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1118
_reflns_number_total             1567
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            mu1125.cif
_cod_data_source_block           mu1125a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^]'
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^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003372