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_4322817
_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 Cl2 N8 O11 Zn'
_chemical_formula_weight         943.05
_chemical_name_systematic
; 
 'Bis(4,4'-bipyridine)diaqua-zinc(II) perchlorate bis(2,4'-bipyridine) aqua
solvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 110.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.150(3)
_cell_length_b                   11.368(2)
_cell_length_c                   14.745(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      8.2
_cell_volume                     2063.3(8)
_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
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3633
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_obs          0.0576
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+1.3928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1660
_refine_ls_wR_factor_obs         0.1603
_reflns_number_observed          3192
_reflns_number_total             3633
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9714293_3.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+1.3928P] 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^)+(0.1131P)^2^+1.3928P] 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        2063.3(7)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4322817