Diaqua[(1<i>R</i>,2<i>R</i>)-<i>N</i>,<i>N</i>'-bis(3,5-dibromosalicylidene)cyclohexane-1,2-diamine-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']manganese(III) perchlorate dihydrate
Akitsu, Takashiro; Takeuchi, Yuiri; Einaga, Yasuaki; Acta Crystallographica Section E 61 (2005) m772–m774; doi:10.1107/S1600536805009062

data_2205590
_publ_section_title
;Diaqua[(1<i>R</i>,2<i>R</i>)-<i>N</i>,<i>N</i>'-bis(3,5-dibromosalicylidene)cyclohexane-1,2-diamine-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']manganese(III)
 perchlorate dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m772
_journal_page_last               m774
_journal_paper_doi               10.1107/S1600536805009062
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Mn (C20 H16 Br4 N2 O2) (H2 O)2] (Cl O4), 2H2 O'
_chemical_formula_moiety         'C20 H24 Br4 Cl Mn N2 O10'
_chemical_formula_sum            'C20 H24 Br4 Cl Mn N2 O10'
_chemical_formula_weight         854.34
_chemical_name_systematic
;
Diaqua[(1R,2R)-N,N'-bis(3,5-dibromosalicylidene)cyclohexane-1,2-diamine-
\k^4^O,N,N',O']manganese(III) perchlorate dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.270(5)
_cell_length_b                   11.612(5)
_cell_length_c                   10.530(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.0
_cell_volume                     1499.3(13)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
;
WinAFC Diffractometer Control Software (Rigaku, 1999)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3620
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        1.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.910
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.475
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0006(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0574P)^2^+1.5653P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                2220
_reflns_number_total             3620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2205590
_cod_database_fobs_code          2205590