Clathration of Two-Dimensional Coordination Polymers: Synthesis and Structures of [M(4,4'-bpy)~2~](ClO~4~)~2~.(2,4'-bpy)~2~.H~2~O and [Cu(4,4'-bpy)~2~(H~2~O)~2~](ClO~4~)~4~.(4,4'-H~2~bpy) (M = Cd^II^, Zn^II^ and bpy = Bipyridine)
Ming-Liang Tong; Bao-Hui Ye; Ji-Wen Cai; Xiao-Ming Chen; Seik Weng Ng; Inorganic Chemistry 37 (1998) 2645–2650; doi:10.1021/ic9714293

data_4322816
_publ_contact_author
;
      Chen, Xiao-Ming
      Department of Chemistry
      Zhongshan University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cedc03@zsu.edu.cn
_publ_contact_author_fax         '86 20 4189173'
_publ_contact_author_phone       '86-20-84186300 ext 2074'
_publ_section_title
;
 Clathration of Two-Dimensional Coordination Polymers: Synthesis and
 Structures of [M(4,4'-bpy)~2~](ClO~4~)~2~.(2,4'-bpy)~2~.H~2~O and
 [Cu(4,4'-bpy)~2~(H~2~O)~2~](ClO~4~)~4~.(4,4'-H~2~bpy) (M = Cd^II^, Zn^II^
 and bpy = Bipyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2645
_journal_page_last               2650
_journal_paper_doi               10.1021/ic9714293
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C40 H38 Cd Cl2 N8 O11'
_chemical_formula_weight         990.08
_chemical_name_systematic
; 
Bis(4,4'-bipyridine)diaquacadmium(II) perchlorate bis(2,4'-bipyridine) aqua
solvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
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_cell_angle_beta                 112.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.231(3)
_cell_length_b                   11.669(2)
_cell_length_c                   15.019(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     2137.3(9)
_computing_cell_refinement       'CAD-4 VAX/PC (Enraf Nonius Delft, 1988)'
_computing_data_collection       'CAD-4 VAX/PC (Enraf Nonius Delft, 1988)'
_computing_data_reduction        'NRCVAX '
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-scan
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   '\y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_refine_diff_density_max         1.081
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_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_restrained_S_obs      1.260
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+1.0157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1167
_refine_ls_wR_factor_obs         0.1163
_reflns_number_observed          3657
_reflns_number_total             3756
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9714293_2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+1.0157P] 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^)+(0.0736P)^2^+1.0157P] 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        2137.3(7)
_cod_database_code               4322816