Triaqua(1,4,7-triazacyclononane-κ^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^)nickel(II) bromide nitrate
Wen, Changchun; Lu, Jianqi; Zhang, Zhong; Acta Crystallographica Section E 66 (2010) m624–m625; doi:10.1107/S160053681001620X

data_2226251
_publ_section_title
;
 Triaqua(1,4,7-triazacyclononane-\k^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^)nickel(II)
 bromide nitrate
;
_journal_coeditor_code           PB2027
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m624
_journal_page_last               m625
_journal_paper_doi               10.1107/S160053681001620X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C6 H15 N3) (H2 O)3] Br (N O3)'
_chemical_formula_moiety         'C6 H21 N3 Ni O3, N O3, Br'
_chemical_formula_sum            'C6 H21 Br N4 Ni O6'
_chemical_formula_weight         383.89
_chemical_name_systematic
;
Triaqua(1,4,7-triazacyclononane-
\k^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^)nickel(II) bromide nitrate
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3000(10)
_cell_length_b                   11.3000(10)
_cell_length_c                   11.3000(10)
_cell_measurement_reflns_used    13409
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.12
_cell_volume                     1442.9(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2002)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2002)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2002)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15223
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    4.138
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.465
_refine_ls_abs_structure_details 'Flack (1983), 475 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         8717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0232P)^2^+1.6516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                985
_reflns_number_total             1110
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        1442.9(3)
_cod_database_code               2226251
_cod_database_fobs_code          2226251