Synthesis and structure of trans-bis(4-amino-3-nitrobenzoato-κO)bis(4-amino-3-nitrobenzoic acid-κO)diaquamanganese(II) dihydrate
Narmanova, Feruza S.; Turaev, Khayit Kh.; Ibragimov, Aziz B.; Ashurov, Jamshid M.; IUCrData 9 (2024) x240040–; doi:10.1107/S2414314624000403

data_1570809
_publ_section_title
;
 Synthesis and structure of
 trans-bis(4-amino-3-nitrobenzoato-\kO)bis(4-amino-3-nitrobenzoic
 acid-\kO)diaquamanganese(II) dihydrate
;
_journal_coeditor_code           BV4050
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x240040
_journal_paper_doi               10.1107/S2414314624000403
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
'[Mn (C7 H5 Mn N2 O4)2 (C7 H6 Mn N2 O4)2 (H2 O1)2], 2H2 O'
_chemical_formula_moiety         'C28 H26 Mn N8 O18, 2(H2 O)'
_chemical_formula_sum            'C28 H30 Mn N8 O20'
_chemical_formula_weight         853.54
_chemical_name_systematic
'<i>trans</i>-Bis(4-amino-3-nitrobenzoato-\k<i>O</i>)bis(4-amino-3-nitrobenzoic acid-\k<i>O</i>)diaquamanganese(II)  dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.513(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.04190(10)
_cell_length_b                   19.2513(3)
_cell_length_c                   12.7175(2)
_cell_measurement_reflns_used    11377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3980
_cell_measurement_theta_min      2.2880
_cell_volume                     1695.12(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5-beta (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5-beta (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3291
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.540
_diffrn_reflns_theta_min         4.216
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3291
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.2227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                2966
_reflns_number_total             3291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570809
_shelx_estimated_absorpt_t_min   0.394
_shelx_estimated_absorpt_t_max   0.599
_shelx_hkl_checksum              57428
_shelx_res_checksum              48628