Bis[tris(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II)] diaquabis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) hexabromide dihydrate
Yangui, Aymen; Rekik, Walid; Elleuch, Slim; Abid, Younes; Acta Crystallographica Section E 70 (2014) m227–m228; doi:10.1107/S1600536814011052

data_2239584
_publ_section_title
;
 Bis[tris(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)]
 diaquabis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 hexabromide dihydrate
;
_journal_coeditor_code           RK2424
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m227
_journal_page_last               m228
_journal_paper_doi               10.1107/S1600536814011052
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Ni (C3 H10 N2)3]2 [Ni (C3 H10 N2)2 (H2 O)2] Br6 , 2H2 O'
_chemical_formula_moiety
'2(C9 H30 N6 Ni 2+), C6 H24 N4 Ni O2 2+, 6(Br -), 2(H2 O)'
_chemical_formula_sum            'C24 H88 Br6 N16 Ni3 O4'
_chemical_formula_weight         1320.57
_chemical_name_systematic
;
Bis[tris(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)]
diaquabis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
hexabromide dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL--2013
_cell_angle_alpha                107.774(5)
_cell_angle_beta                 109.045(5)
_cell_angle_gamma                99.504(5)
_cell_formula_units_Z            1
_cell_length_a                   8.760(5)
_cell_length_b                   13.327(5)
_cell_length_c                   13.387(5)
_cell_measurement_reflns_used    17594
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.20
_cell_measurement_theta_min      1.68
_cell_volume                     1344.6(11)
_computing_cell_refinement
'<i>HKL Scalepack</i> (Otwinowski & Minor 1997)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction
'<i>HKL Denzo</i> and <i>HKL Scalepack</i> (Otwinowski & Minor 1997)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Berndt, 1999)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 2012)'
_computing_structure_refinement  '<i>SHELXL2013</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS2013</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation images, thick slices'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17594
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.199
_diffrn_reflns_theta_min         1.679
_exptl_absorpt_coefficient_mu    5.540
_exptl_absorpt_correction_T_max  0.3302
_exptl_absorpt_correction_T_min  0.2148
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       pellets
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         8674
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.1194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                5022
_reflns_number_total             8674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rk2424sup1.cf
_cod_data_source_block           I
_cod_database_code               2239584
_cod_database_fobs_code          2239584
_shelx_hkl_checksum              55343
_shelx_res_checksum              67337
_shelxl_version_number           .2013