<i>catena</i>-Poly[[[bis(nitrato-κ<i>O</i>)copper(II)]-bis[μ-1,3-bis(imidazol-1-yl)-5-methylbenzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]] dihydrate]
Liu, Guang-Xiang; Acta Crystallographica Section E 68 (2012) m840–; doi:10.1107/S1600536812023628

data_2235159
_publ_section_title
;
 <i>catena</i>-Poly[[[bis(nitrato-\k<i>O</i>)copper(II)]-bis[\m-1,3-bis(imidazol-1-yl)-5-methylbenzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]]
 dihydrate]
;
_journal_coeditor_code           LR2064
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m840
_journal_paper_doi               10.1107/S1600536812023628
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N O3)2 (C13 H12 N4)2], 2H2 O'
_chemical_formula_moiety         'C26 H24 Cu N10 O6, 2(H2 O)'
_chemical_formula_sum            'C26 H28 Cu N10 O8'
_chemical_formula_weight         672.12
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(nitrato-\k<i>O</i>)copper(II)]-bis[\m-1,3-
bis(imidazol-1-yl)-5-methylbenzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]]
dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 123.604(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.585(4)
_cell_length_b                   9.652(3)
_cell_length_c                   15.450(4)
_cell_measurement_reflns_used    4382
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.64
_cell_volume                     1438.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10260
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_correction_T_min  0.8389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2672
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+1.4695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                2114
_reflns_number_total             2672
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2064.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235159
_cod_database_fobs_code          2235159