<i>catena</i>-Poly[[[bis(perchlorato-<i>O</i>)(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II)]-μ-4,4'-bipyridine-<i>N</i>:<i>N</i>'] monohydrate]
Tong, Ming-Liang; Chen, Xiao-Ming; Ng, Seik Weng; Acta Crystallographica Section C 56 (2000) e374–e375; doi:10.1107/S0108270100011057

data_2011348
_publ_section_title
;<i>catena</i>-Poly[[[bis(perchlorato-<i>O</i>)(1,10-phenanthroline-<i>N</i>,<i>N</i>')copper(II)]-\m-4,4'-bipyridine-<i>N</i>:<i>N</i>']
 monohydrate]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e374
_journal_page_last               e375
_journal_paper_doi               10.1107/S0108270100011057
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C12 H8 N2) (C10 H8 N2) (Cl O4)2], H2 O'
_chemical_formula_moiety         'C22 H6 Cl2 Cu N4 O8, H2 O'
_chemical_formula_sum            'C22 H18 Cl2 Cu N4 O9'
_chemical_formula_weight         616.84
_chemical_name_systematic
;
catena-(\m~2~-4,4'-bipyridine)(1,10-phenanthroline)(diperchlorato)copper(II)
 monohydrate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.377(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5530(10)
_cell_length_b                   14.4169(9)
_cell_length_c                   13.2205(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2385.6(3)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Siemens, 1990)'
_computing_data_reduction        'R3m Software'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .004
_diffrn_reflns_av_sigmaI/netI    .0509
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5775
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  .665
_exptl_absorpt_correction_T_min  .596
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .34
_refine_diff_density_max         .608
_refine_diff_density_min         -.772
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          .098
_refine_ls_R_factor_gt           .061
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0826P)^2^+6.1274P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .173
_reflns_number_gt                2883
_reflns_number_total             4185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0341.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 
;
_cod_original_cell_volume        2385.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011348
_cod_database_fobs_code          2011348