Crystal structure of bis(diaqua-μ-(4,4'-bipyridine-κN) bis-(pyridine-2,6-dicarboxylato-κ^3^O,N,O)dicopper(II)) monoaqua- μ-(4,4'-bipyridine-κN)bis(pyridine-2,6-dicarboxylato- κ^3^O,N,O)dicopper(II) hexahydrate, 2Cu~2~(H~2~O)~2~(C~10~H~8~N~2~) (C~7~H~3~NO~4~)~2~ · Cu~2~(H~2~O)(C~10~H~8~N~2~)(C~7~H~3~NO~4~)~2~ · 6H~2~O
Wen, Y.-H.; He, Y.-H.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 142–144; doi:

data_8101941
_publ_section_title
;
Crystal structure of bis(diaqua-\m-(4,4'-bipyridine-\kN) 
bis-(pyridine-2,6-dicarboxylato-\k^3^O,N,O)dicopper(II)) monoaqua- 
\m-(4,4'-bipyridine-\kN)bis(pyridine-2,6-dicarboxylato-
\k^3^O,N,O)dicopper(II) hexahydrate, 2Cu~2~(H~2~O)~2~(C~10~H~8~N~2~)
(C~7~H~3~NO~4~)~2~ &#x00B7; Cu~2~(H~2~O)(C~10~H~8~N~2~)(C~7~H~3~NO~4~)~2~ 
&#x00B7; 6H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              142
_journal_page_last               144
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         '3(C24 H17.33 Cu2 N4 O10), 6H2O'
_chemical_formula_structural
;
(Cu2(H2O)2(C10H8N2)(C7H3NO4)2)2 \times  Cu2(H2O)(C10H8N2)(C7H3NO4)2 
\times  6H2O
;
_chemical_formula_sum            'C72 H64 Cu6 N12 O35'
_chemical_formula_weight         2038.59
_chemical_name_systematic
;
bis(diaqua-\m-(4,4'-bipyridine-\kN)bis(pyridine-2,6-dicarboxylato-\k^3^O,N,O)
dicopper(II)) monoaqua-\m-(4,4'-bipyridine-\kN)bis(pyridine-2,6-dicarboxylato-
\k^3^O,N,O)dicopper(II) hexahydrate, (Cu2(H2O)2(C10H8N2)(C7H3NO4)2)2 \times  
Cu2(H2O)(C10H8N2)(C7H3NO4)2 \times  6H2O
;
_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                84.413(7)
_cell_angle_beta                 86.541(8)
_cell_angle_gamma                62.797(4)
_cell_formula_units_Z            3
_cell_length_a                   10.5798(5)
_cell_length_b                   10.7076(5)
_cell_length_c                   18.6826(6)
_cell_measurement_reflns_used    5497
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1873.11(16)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku AFC-7 & Mercury CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14419
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.4400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                7646
_reflns_number_total             8419
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1737.cff
_cod_data_source_block           12671737
_cod_depositor_comments
;
 Replacing the "&#x00B7;" substring with the "\\times " substring in the
 values of the _chemical_formula_structural and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29

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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8101941