Crystal structure of hexaaquacopper(II) dinitrate hexamethylene-tetramine tetrahydrate, [Cu(H2O)6][NO3]2(N4C6H12)2 · 4H2O
Xin-Hua Liu; Qin Lu; Lei Zhang; Lei Shi; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 117–; doi:

data_8102245
_publ_section_title
;
 Crystal structure of hexaaquacopper(II) dinitrate
 hexamethylene-tetramine tetrahydrate, [Cu(H2O)6][NO3]2(N4C6H12)2
 &#x00B7; 4H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              117
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         '2(C6 H12 N4), Cu H12 O6, 2(N O3), 4(H2 O)'
_chemical_formula_sum            'C12 H44 Cu N10 O16'
_chemical_formula_weight         648.11
_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                87.743(5)
_cell_angle_beta                 75.674(4)
_cell_angle_gamma                61.248(5)
_cell_formula_units_Z            1
_cell_length_a                   9.105(4)
_cell_length_b                   9.350(4)
_cell_length_c                   9.700(4)
_cell_measurement_reflns_used    1685
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      3.88
_cell_volume                     698.4(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.8594
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             343
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.085
_refine_diff_density_min         -2.074
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1223P)^2^+1.7959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                2257
_reflns_number_total             2430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2202.cff
_cod_data_source_block           a
_cod_original_cell_volume        698.3(5)
_cod_database_code               8102245