Diaqua(3,5-dinitrobenzoato)bis[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazolin-1-oxyl 3-oxide]copper(II)
Chen-Xi Zhang; Li-Juan An; Dong-Lan Sun; Acta Crystallographica Section E 62 (2006) m3345–m3346; doi:10.1107/S1600536806047131

data_2211382
_publ_section_title
;Diaqua(3,5-dinitrobenzoato)bis[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazolin-1-oxyl
 3-oxide]copper(II)
;
_journal_coeditor_code           FI2016
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3345
_journal_page_last               m3346
_journal_paper_doi               10.1107/S1600536806047131
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C7 H3 N2 O6)2 (C12 H16 N3 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C38 H42 Cu N10 O18'
_chemical_formula_sum            'C38 H42 Cu N10 O18'
_chemical_formula_weight         990.36
_chemical_name_systematic
;
Diaqua(3,5-dinitrobenzoato)bis[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazolin-
1-oxyl 3-oxide]copper(II)
;
_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                78.517(4)
_cell_angle_beta                 85.848(5)
_cell_angle_gamma                85.374(4)
_cell_formula_units_Z            1
_cell_length_a                   10.123(3)
_cell_length_b                   10.198(3)
_cell_length_c                   10.810(3)
_cell_measurement_reflns_used    881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.87
_cell_volume                     1088.2(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.033
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6388
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0345P)^2^+0.042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                3069
_reflns_number_total             4436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2016.cif
_cod_data_source_block           I
_cod_database_code               2211382
_cod_database_fobs_code          2211382