4,4'-Bipyridazine: a new twist for the synthesis of coordination polymers.
Konstantin V. Domasevitch; Il'ya A. Gural'skiy; Pavlo V. Solntsev; Eduard B. Rusanov; Harald Krautscheid; Judith A. K. Howard; Alexander N. Chernega; Dalton transactions (Cambridge, England : 2003)  (2007) 3140–3148; doi:10.1039/b703911e

data_7005650
_publ_section_title
;
 4,4'-Bipyridazine: a new twist for the synthesis of coordination
 polymers.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3140
_journal_page_last               3148
_journal_paper_doi               10.1039/b703911e
_journal_year                    2007
_chemical_formula_moiety         'C48 H36 Cu3 N24 O4, 6(B F4), 6(H2 O)'
_chemical_formula_sum            'C48 H46 B6 Cu3 F24 N24 O10'
_chemical_formula_weight         1830.57
_chemical_name_common
;
Copper(ii) Tetrafluoroborate 1:2 Complex with 4,4'-
Bipyridazine, Solvate with 3.33 Water
;
_chemical_name_systematic
;
Copper(II) Tetrafluoroborate 1:2 Complex with 4,4'-Bipyridazine,
Solvate with 3.33 Water
;
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.025(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0861(8)
_cell_length_b                   14.6555(8)
_cell_length_c                   21.5673(15)
_cell_measurement_reflns_used    12405
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      4.59
_cell_volume                     3706.3(4)
_computing_cell_refinement       'SMART-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SMART-NT (Bruker, 1998)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.700.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex CCD area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12405
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         4.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_correction_T_min  0.8587
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                4590
_reflns_number_total             7639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703911e.txt
_cod_data_source_block           (5)
_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 
;
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_original_sg_symbol_H-M      'P 2/c '
_cod_database_code               7005650