Binuclear Mn2+ complexes of a biphenyltetracarboxylic acid with variable N-donor ligands: syntheses, structures, and magnetic properties
Su, Feng; Zhou, Cheng-Yong; Han, Chun; Wu, Lin-Tao; Wu, Xi; Sun, Long; Su, Jing; Feng, Si-Si; Lu, Li-Ping; Zhu, Miao-Li; CrystEngComm 20 (2018) 1818–; doi:10.1039/C8CE00058A

data_7237064
_publ_section_title
;
 Binuclear Mn2+ complexes of a biphenyltetracarboxylic acid with variable
 N-donor ligands: syntheses, structures, and magnetic properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1818
_journal_paper_doi               10.1039/C8CE00058A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C13 H5 Mn N O4'
_chemical_formula_sum            'C13 H5 Mn N O4'
_chemical_formula_weight         294.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           67
_space_group_name_Hall           '-C 2a 2'
_space_group_name_H-M_alt        'C m m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-20 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.783(3)
_cell_length_b                   41.280(8)
_cell_length_c                   8.1610(16)
_cell_measurement_reflns_used    7692
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.49
_cell_volume                     4306.4(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7086
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0107(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2015)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2118
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0682
_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^)+(0.1659P)^2^+4.7300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1388
_reflns_number_total             2118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00058a2.cif
_cod_data_source_block           b-zs14-67
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_database_code               7237064
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              6983