Bis[<i>trans</i>-dibromo(2,2-dimethylpropane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')chromium(III)] dibromide hydrogen perchlorate hexahydrate
Choi, Jong-Ha; Suzuki, Takayoshi; Kaizaki, Sumio; Acta Crystallographica Section C 58 (2002) m539–m541; doi:10.1107/S0108270102018231

data_2013044
_publ_section_title
;Bis[<i>trans</i>-dibromo(2,2-dimethylpropane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')chromium(III)]
 dibromide hydrogen perchlorate hexahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m539
_journal_page_last               m541
_journal_paper_doi               10.1107/S0108270102018231
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cr Br2 (C5 H14 N2)2]2 Br2, H Cl O4, 6H2 O'
_chemical_formula_moiety
'H 1+, (C10 H28 Br2 Cr N4 1+)2, (Br 1-)2, Cl O4 1-, (H2 O)6'
_chemical_formula_sum            'C20 H69 Br6 Cl Cr2 N8 O10'
_chemical_formula_weight         1200.74
_chemical_name_common            trans-{CrBr~2~(Me~2~tn)~2~]Br.0.5HClO~4~.3H~2~O
_chemical_name_systematic
;
trans-Dibromobis(2,2-dimethyl-1,3-diaminopropane)chromium(III) Bromide
Hemi(hydrogen perchlorate) Trihydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3862(8)
_cell_length_b                   24.7393(8)
_cell_length_c                   8.3230(3)
_cell_measurement_reflns_used    24876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     4607.6(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Cooperation & Rigaku, 2000)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20618
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    5.781
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0520P)^2^+9.0033P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                4188
_reflns_number_total             5320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C20 H69 Br6 Cl1 Cr2 N8 O10'
_cod_database_code               2013044
_cod_database_fobs_code          2013044