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_7237065
_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         '2(C22 H17 Mn N4 O4), H4 O'
_chemical_formula_sum            'C44 H38 Mn2 N8 O9'
_chemical_formula_weight         932.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                68.497(2)
_cell_angle_beta                 84.952(2)
_cell_angle_gamma                89.683(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6821(6)
_cell_length_b                   10.2379(7)
_cell_length_c                   12.0940(9)
_cell_measurement_reflns_used    9139
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.84
_cell_volume                     995.88(12)
_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 0.992
_diffrn_measured_fraction_theta_max 0.989
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9096
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.880
_diffrn_reflns_theta_min         2.840
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0584P)^2^+0.9571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3048
_reflns_number_total             4235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00058a2.cif
_cod_data_source_block           sf171102a-2
_cod_database_code               7237065
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              73977