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_1565484
_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            'C64 H58 Mn2 N2 O10 P4'
_chemical_formula_weight         1248.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.106(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.101(3)
_cell_length_b                   9.8089(16)
_cell_length_c                   19.171(3)
_cell_measurement_reflns_used    1934
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.76
_cell_measurement_theta_min      2.33
_cell_volume                     3015.7(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.133
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       bar
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0008(3)
_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   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6897
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0458P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3330
_reflns_number_total             6897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           P1
_cod_original_cell_volume        3015.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565484
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              5791
_shelx_hkl_checksum              50421