Redetermination of [bis(2-pyridyl)amine-<i>N</i>,<i>N</i>']copper(II) diperchlorate
Du, Miao; Bu, Xian-He; Weng, Lin-Hong; Leng, Xue-Bing; Guo, Ya-Mei; Acta Crystallographica Section E 57 (2001) m25–m27; doi:10.1107/S1600536800019103

data_2200078
_publ_section_title
;
 Redetermination of [bis(2-pyridyl)amine-<i>N</i>,<i>N</i>']copper(II)
 diperchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m25
_journal_page_last               m27
_journal_paper_doi               10.1107/S1600536800019103
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C10 H9 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C20 H18 Cu N6 2+, 2Cl O4 1-'
_chemical_formula_structural     '[Cu (C10 H9 N3)2] (Cl O4)2'
_chemical_formula_sum            'C20 H18 Cl2 Cu N6 O8'
_chemical_formula_weight         604.87
_chemical_name_systematic
;
[bis(2-pyridyl)amine-N,N']copper(II) diperchlorate
;
_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                90.00
_cell_angle_beta                 103.792(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.416(3)
_cell_length_b                   12.955(4)
_cell_length_c                   19.748(6)
_cell_measurement_reflns_used    4478
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.12
_cell_volume                     2339.5(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device       CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0681
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4515
_diffrn_reflns_theta_max         25.02
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  .750
_exptl_absorpt_correction_T_min  .674
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Bruker, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .40
_refine_diff_density_min         -.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1983
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.9728P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                1790
_reflns_number_total             1983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6011.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 
;
_cod_original_cell_volume        2339.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200078