Syntheses, molecular structures, and spectroscopic properties of manganese(II)/(III) complexes with tetraphenylimidodiphosphinato and bi-pyridine or salicylaldehyde ligands
Qian, Zhe; Zhang, Ying; Jia, Ai-Quan; Shi, Hua-Tian; Zhang, Qian-Feng; Inorganica Chimica Acta 502 (2020) 119298–; doi:10.1016/j.ica.2019.119298

data_1565486
_publ_section_title
;
 Syntheses, molecular structures, and spectroscopic properties of
 manganese(II)/(III) complexes with tetraphenylimidodiphosphinato and
 bi-pyridine or salicylaldehyde ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119298
_journal_paper_doi               10.1016/j.ica.2019.119298
_journal_volume                  502
_journal_year                    2020
_chemical_formula_sum            'C74 H88 Br4 Mn4 N2 O20 P4'
_chemical_formula_weight         1988.74
_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-2014/7
_cell_angle_alpha                99.48(3)
_cell_angle_beta                 98.95(3)
_cell_angle_gamma                104.57(3)
_cell_formula_units_Z            1
_cell_length_a                   10.76(2)
_cell_length_b                   12.12(2)
_cell_length_c                   17.66(3)
_cell_measurement_reflns_used    737
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.64
_cell_measurement_theta_min      2.34
_cell_volume                     2151(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.3398
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12781
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.279
_diffrn_reflns_theta_min         2.344
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       flake
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0069(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9245
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.2799
_refine_ls_R_factor_gt           0.0776
_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^)+(0.1000P)^2^+0.8860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2606
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2832
_reflns_number_total             9245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           p-1jia
_cod_original_cell_volume        2152(7)
_cod_database_code               1565486
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.748
_shelx_res_checksum              7166
_shelx_hkl_checksum              71723