Hexaaquacopper(II) dinitrate: absence of Jahn–Teller distortion
Zibaseresht, Ramin; Hartshorn, Richard M.; Acta Crystallographica Section E 62 (2006) i19–i22; doi:10.1107/S1600536805041851

data_2207922
_publ_section_title
;
 Hexaaquacopper(II) dinitrate: absence of Jahn--Teller distortion
;
_journal_coeditor_code           WM6123
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i19
_journal_page_last               i22
_journal_paper_doi               10.1107/S1600536805041851
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (H2 O1)6] (N O3)2'
_chemical_formula_moiety         'Cu H12 O6 2+, 2N O3 -'
_chemical_formula_sum            'Cu H12 N2 O12'
_chemical_formula_weight         295.67
_chemical_name_systematic
;
Hexaaquacopper(II) dinitrate
;
_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                106.428(2)
_cell_angle_beta                 98.399(2)
_cell_angle_gamma                101.504(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7404(8)
_cell_length_b                   7.6452(10)
_cell_length_c                   11.4655(15)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.345
_cell_measurement_theta_min      2.872
_cell_volume                     461.84(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
SHELXTL and MERCURY (Version 1.4; Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.3411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.598
_refine_diff_density_min         -1.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+2.7318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                1494
_reflns_number_total             1556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6123.cif
_cod_data_source_block           II
_cod_original_formula_sum        'Cu H12  N2 O12'
_cod_database_code               2207922
_cod_database_fobs_code          2207922