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_7010112
_publ_section_title
;
 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 Cu N6 O18'
_chemical_formula_weight         899.06
_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                110.739(2)
_cell_angle_beta                 94.0425(19)
_cell_angle_gamma                99.2350(18)
_cell_formula_units_Z            1
_cell_length_a                   5.3540(2)
_cell_length_b                   11.8921(4)
_cell_length_c                   15.2705(6)
_cell_measurement_temperature    293(2)
_cell_volume                     888.91(6)
_computing_cell_refinement       'Denzo Scalepack'
_computing_data_collection       'Nonius Kappa CCD'
_computing_data_reduction        '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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17201
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            'light green '
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             461
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0551P)^2^+0.5393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3381
_reflns_number_total             4157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006142p.txt
_cod_data_source_block           Cudpdo
_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               7010112