Aqua[bis(5-bromosalicylidene)ethylenediaminato]chloromanganese(III)
Dang, Li-Long; Huo, Yong-Qian; Wang, Wei; Li, Jun; Acta Crystallographica Section E 61 (2005) m332–m334; doi:10.1107/S1600536805000942

data_2204991
_publ_section_title
;
 Aqua[bis(5-bromosalicylidene)ethylenediaminato]chloromanganese(III)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m332
_journal_page_last               m334
_journal_paper_doi               10.1107/S1600536805000942
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C16 H12 Br2 N2 O2) Cl (H2 O)]'
_chemical_formula_moiety         'C16 H14 Br2 Cl Mn N2 O3'
_chemical_formula_sum            'C16 H14 Br2 Cl Mn N2 O3'
_chemical_formula_weight         532.50
_chemical_name_common
;
Aqua[bis(5-bromosalicylidene)ethylenediaminato]chloromanganese(III)
;
_chemical_name_systematic
;
aqua{4,4'-dibromo-2,2'-[1,2-
ethanediylbis(nitrilomethylidyne)]diphenolato]chloromanganese(III)),
[Mn(C~16~H~12~Br~2~N~2~O~2~)Cl(H~2~O)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.909(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2994(18)
_cell_length_b                   11.6445(17)
_cell_length_c                   13.660(2)
_cell_measurement_reflns_used    8335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1788.5(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1994)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'please provide'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker SMART CCD area-detector [Please confirm machine type]'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7093
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.374
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(ABSCOR; Higashi, 1995) [please provide reference used with SMART CCD]'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0726
_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^)+(0.0365P)^2^+25.603P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                2766
_reflns_number_total             3134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6176.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2204991
_cod_database_fobs_code          2204991