Di-μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(4-bromobenzoato)-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-manganese(II)]
Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Adıgüzel, Vedat; Hökelek, Tuncer; Acta Crystallographica Section E 67 (2011) m1128–m1129; doi:10.1107/S1600536811028492

data_2231369
_publ_section_title
;
 Di-\m-nicotinamide-\k^2^<i>N</i>^1^:<i>O</i>;\k^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(4-bromobenzoato)-\k<i>O</i>;\k^2^<i>O</i>,<i>O</i>'-manganese(II)]
;
_journal_coeditor_code           XU5272
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1128
_journal_page_last               m1129
_journal_paper_doi               10.1107/S1600536811028492
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn2 (C7 H4 Br O2)4 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C40 H32 Br4 Mn2 N4 O12'
_chemical_formula_sum            'C40 H32 Br4 Mn2 N4 O12'
_chemical_formula_weight         1190.18
_chemical_name_systematic
;
Di-\m-nicotinamide-\k^2^<i>N</i>^1^:<i>O</i>;\k^2^<i>O</i>:<i>N</i>^1^-
bis[aquabis(4-bromobenzoato)-\k<i>O</i>;\k^2^<i>O</i>,<i>O</i>'-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.038(3)
_cell_angle_beta                 91.206(2)
_cell_angle_gamma                103.653(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2213(2)
_cell_length_b                   12.1782(3)
_cell_length_c                   13.4931(4)
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.85
_cell_volume                     1076.51(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18469
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.365
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.755
_refine_ls_extinction_coef       0.0235(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0463P)^2^+2.4514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                4298
_reflns_number_total             5394
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5272.cif
_cod_data_source_block           I
_cod_database_code               2231369
_cod_database_fobs_code          2231369