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_1565482
_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            'C60 H54 Mn N4 O5.5 P4'
_chemical_formula_weight         1097.89
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.996(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.915(13)
_cell_length_b                   10.196(7)
_cell_length_c                   29.92(2)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.25
_cell_measurement_theta_min      2.30
_cell_volume                     5547(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.984
_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  0.1255
_diffrn_reflns_av_unetI/netI     0.1872
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            33802
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.646
_diffrn_reflns_theta_min         2.290
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0031(7)
_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   0.798
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         12719
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.2284
_refine_ls_R_factor_gt           0.0827
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.3304
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4242
_reflns_number_total             12719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           P21n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C60 H54 Mn N4 O5.50 P4'
_cod_database_code               1565482
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1327
_shelx_hkl_checksum              15557