Aquachlorido{4,4'-dibromo-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}manganese(III)
Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 63 (2007) m2365–m2365; doi:10.1107/S1600536807039815

data_2215083
_publ_section_title
Aquachlorido{4,4'-dibromo-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}manganese(III)
_journal_coeditor_code           ER2038
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2365
_journal_page_last               m2365
_journal_paper_doi               10.1107/S1600536807039815
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C17 H14 Br2 N2 O2) Cl (H2 O)]'
_chemical_formula_moiety         'C17 H16 Br2 Cl Mn N2 O3'
_chemical_formula_sum            'C17 H16 Br2 Cl Mn N2 O3'
_chemical_formula_weight         546.53
_chemical_name_common
;
Aqua[N,N'-bis(5-bromosalicylidene)propylene-1,3-diiminato]chlorido
manganese(III)]
;
_chemical_name_systematic
;
Aquachlorido{4,4'-dibromo-2,2'-[propane-1,3-
diylbis(nitrilomethylidyne)]diphenolato}manganese(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.434(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2369(14)
_cell_length_b                   10.2666(11)
_cell_length_c                   13.8635(15)
_cell_measurement_reflns_used    2295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.907
_cell_measurement_theta_min      2.474
_cell_volume                     1872.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10208
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.136
_exptl_absorpt_correction_T_max  0.598
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                2153
_reflns_number_total             3263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215083
_cod_database_fobs_code          2215083