Diaquabromido[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylidene)cyclohexane-1,2-diamine]manganese(II) bromide dibromido[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylidene)cyclohexane-1,2-diamine]manganese(II)
Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 63 (2007) m2465–m2465; doi:10.1107/S1600536807042249

data_2215639
_publ_section_title
;Diaquabromido[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylidene)cyclohexane-1,2-diamine]manganese(II)
 bromide
 dibromido[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylidene)cyclohexane-1,2-diamine]manganese(II)
;
_journal_coeditor_code           RK2035
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2465
_journal_page_last               m2465
_journal_paper_doi               10.1107/S1600536807042249
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn Br (C18 H20 N4 )(H2 O)2] Br , [Mn Br2 (C18 H20 N4)]'
_chemical_formula_moiety         'C18 H24 Br Mn N4 O2 , Br, C18 H20 Br2 Mn N4'
_chemical_formula_sum            'C36 H44 Br4 Mn2 N8 O2'
_chemical_formula_weight         1050.27
_chemical_name_systematic
;
Diaquabromido[N,N'-bis(2-pyridylmethylidene)cyclohexane-1,2-
diamine]manganese(II) bromide
dibromido[N,N'-bis(2-pyridylmethylidene)cyclohexane-1,2-diamine]manganese(II)
;
_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
_cell_angle_alpha                97.9710(10)
_cell_angle_beta                 91.0170(10)
_cell_angle_gamma                98.0360(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8283(9)
_cell_length_b                   12.4842(9)
_cell_length_c                   14.1340(10)
_cell_measurement_reflns_used    4110
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      26.252
_cell_measurement_theta_min      2.229
_cell_volume                     2045.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12149
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.567
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.853
_refine_diff_density_min         -0.701
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0737P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                5661
_reflns_number_total             8169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2035.cif
_cod_data_source_block           I
_cod_database_code               2215639
_cod_database_fobs_code          2215639