Diaquatetrakis(1<i>H</i>-imidazole)copper(II) bis[tris(1<i>H</i>-imidazole)(pyridine-2,4,6-tricarboxylato-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^6^)cuprate(II)] dihydrate
Houser, Robert P.; Cheng, Deping; Acta Crystallographica Section E 61 (2005) m1649–m1651; doi:10.1107/S1600536805023780

data_2206448
_publ_section_title
;Diaquatetrakis(1<i>H</i>-imidazole)copper(II)
 bis[tris(1<i>H</i>-imidazole)(pyridine-2,4,6-tricarboxylato-\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^6^)cuprate(II)]
 dihydrate
;
_journal_coeditor_code           HG6216
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1649
_journal_page_last               m1651
_journal_paper_doi               10.1107/S1600536805023780
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu (C3 H4 N2)4 (H2 O)2] [Cu (C8 H2 N O6) (C3 H4 N2)3]2, 2H2 O'
_chemical_formula_moiety
'C12 H20 Cu N8 O2 2+, 2C17 H14 Cu1 N7 O6 -, 2H2 O'
_chemical_formula_sum            'C46 H52 Cu3 N22 O16'
_chemical_formula_weight         1359.72
_chemical_name_systematic
;
Diaquatetrakis(1H-imidazole)copper(II)
bis[tris(1H-imidazole)(pyridine-2,4,6-tricarboxylato-
\k^3^N,O^2^:O^6^)cuprate(II)] dihydrate
;
_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
_cell_angle_alpha                109.9200(10)
_cell_angle_beta                 102.5990(10)
_cell_angle_gamma                98.4440(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7101(6)
_cell_length_b                   11.8947(8)
_cell_length_c                   15.1194(10)
_cell_measurement_reflns_used    5941
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.82
_cell_volume                     1394.87(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13967
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.6748
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             697
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5985
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.8171P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                5821
_reflns_number_total             5985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6216.cif
_cod_data_source_block           I
_cod_database_code               2206448
_cod_database_fobs_code          2206448