Crystal structure of bis(μ-4-nitrobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[bis(4-methylpyridine-κ<i>N</i>)(4-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')manganese(II)]
Bharali, Sourav J.; Bora, Sanchay J.; Das, Birinchi K.; Acta Crystallographica Section E 72 (2016) 1549–1553; doi:10.1107/S2056989016015589

data_2241879
_publ_section_title
;
 Crystal structure of
 bis(\m-4-nitrobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[bis(4-methylpyridine-\k<i>N</i>)(4-nitrobenzoato-\k^2^<i>O</i>,<i>O</i>')manganese(II)]
;
_journal_coeditor_code           VN2116
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1549
_journal_page_last               1553
_journal_paper_doi               10.1107/S2056989016015589
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mn2 (C7 H4 N1 O4)4 (C6 H7 N)4]'
_chemical_formula_moiety         'C52 H44 Mn2 N8 O16'
_chemical_formula_sum            'C52 H44 Mn2 N8 O16'
_chemical_formula_weight         1146.83
_chemical_name_systematic
Bis(\m-4-nitrobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[bis(4-methylpyridine-\k<i>N</i>)(4-nitrobenzoato-\k^2^<i>O</i>,<i>O</i>')manganese(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                94.3570(10)
_cell_angle_beta                 99.6070(10)
_cell_angle_gamma                107.2700(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8337(3)
_cell_length_b                   12.4240(4)
_cell_length_c                   12.9995(4)
_cell_measurement_reflns_used    31721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.029
_cell_measurement_theta_min      2.464
_cell_volume                     1331.28(8)
_computing_cell_refinement
;
SMART (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012),
PLATON (Spek, 2009) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31721
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_min         2.464
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       prism
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.2308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                6595
_reflns_number_total             7705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2116sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1331.28(7)
_cod_database_code               2241879
_cod_database_fobs_code          2241879
_shelx_hkl_checksum              71139
_shelx_res_checksum              86461
_shelxl_version_number           .2013