Novel three-dimensional networks cross-linked by two sets of hydrogen bonded frameworks based on 1-D {[M(H2O)4(4,4'-dpdo)][ClO4]2·2(4,4'-dpdo)}n (4,4'-dpdo = 4,4'-bipyridine dioxide; M = Co, Ni, Cu or Zn)
Ma, Bao-Qing; Gao, Song; Sun, Hao-Ling; Xu, Guang-Xian; Journal of the Chemical Society, Dalton Transactions  (2001) 130–; doi:10.1039/b006142p

data_7010111
_publ_section_title
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 Novel three-dimensional networks cross-linked by two sets of hydrogen
 bonded frameworks based on 1-D
 {[M(H2O)4(4,4'-dpdo)][ClO4]2&#x00B7;2(4,4'-dpdo)}n
 (4,4'-dpdo&#x2005;=&#x2005;4,4'-bipyridine dioxide;
 M&#x2005;=&#x2005;Co, Ni, Cu or Zn)
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              130
_journal_paper_doi               10.1039/b006142p
_journal_year                    2001
_chemical_formula_sum            'C30 H32 Cl2 N6 Ni O18'
_chemical_formula_weight         894.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.759(2)
_cell_angle_beta                 95.400(3)
_cell_angle_gamma                100.163(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4646(2)
_cell_length_b                   11.8165(7)
_cell_length_c                   15.0889(9)
_cell_measurement_temperature    293(2)
_cell_volume                     896.12(8)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Denzo $ Maxus'
_computing_molecular_graphics    'Siemens SHELXTL (1990)'
_computing_publication_material  'Siemens SHELXL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'NONIUS Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8583
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+9.1309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2120
_reflns_number_gt                1900
_reflns_number_total             2225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006142p.txt
_cod_data_source_block           Nidpdo
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010111