<i>catena</i>-Poly[[[aquamanganese(III)]-μ-(<i>E</i>)-5-bromo-<i>N</i>-[2-(5-bromo-2-oxidobenzylideneamino)-4-nitrophenyl]-2-oxidobenzamidato] <i>N</i>,<i>N</i>-dimethylfomamide monosolvate]
Farag, Abeer Mohamed; Guan, Teoh Siang; Osman, Hasnah; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) m365–m366; doi:10.1107/S1600536812008501

data_2234280
_publ_section_title
;
 <i>catena</i>-Poly[[[aquamanganese(III)]-\m-(<i>E</i>)-5-bromo-<i>N</i>-[2-(5-bromo-2-oxidobenzylideneamino)-4-nitrophenyl]-2-oxidobenzamidato]
 <i>N</i>,<i>N</i>-dimethylfomamide monosolvate]
;
_journal_coeditor_code           IS5080
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m365
_journal_page_last               m366
_journal_paper_doi               10.1107/S1600536812008501
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C20 H10 Br2 N3 O5) (H2 O)], C3 H7 N O'
_chemical_formula_moiety         'C20 H12 Br2 Mn N3 O6, C3 H7 N O'
_chemical_formula_sum            'C23 H19 Br2 Mn N4 O7'
_chemical_formula_weight         678.18
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aquamanganese(III)]-\m-(<i>E</i>)-5-bromo-
<i>N</i>-[2-(5-bromo-2-oxidobenzylideneamino)-4-nitrophenyl]-
2-oxidobenzamidato] <i>N</i>,<i>N</i>-dimethylfomamide monosolvate]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0746(6)
_cell_length_b                   24.9781(13)
_cell_length_c                   9.5563(5)
_cell_measurement_reflns_used    7902
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.81
_cell_measurement_theta_min      3.18
_cell_volume                     2402.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27005
_diffrn_reflns_theta_full        31.81
_diffrn_reflns_theta_max         31.81
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.930
_exptl_absorpt_correction_T_max  0.6717
_exptl_absorpt_correction_T_min  0.2344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.851
_refine_diff_density_min         -0.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         8188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+1.7977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                6617
_reflns_number_total             8188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234280
_cod_database_fobs_code          2234280