Luminescence of Mn2+ ion in non-Oh and Td coordination environments: the missing case of square-pyramid
Artem'ev, Alexander; Davydova, Maria; Berezin, Alexey S.; Brel, Valery K.; Morgalyuk, Vasilii; Bagryanskaya, Irina Yu.; Samsonenko, Denis G.; Dalton Transactions  (2019) –; doi:10.1039/C9DT03283E

data_7701358
_publ_section_title
;
 Luminescence of Mn2+ ion in non-Oh and Td coordination environments: the
 missing case of square-pyramid
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03283E
_journal_year                    2019
_chemical_formula_moiety         'C54 H54 Br2 Mn N2 O4 P4'
_chemical_formula_sum            'C54 H54 Br2 Mn N2 O4 P4'
_chemical_formula_weight         1133.63
_chemical_name_systematic
'Complex of manganese(II) bromide with [(dimethylamino)methylene] bis(diphenylphosphine oxide)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-10 deposited with the CCDC.    2019-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                63.853(3)
_cell_angle_beta                 86.986(4)
_cell_angle_gamma                84.516(4)
_cell_formula_units_Z            2
_cell_length_a                   14.1360(13)
_cell_length_b                   14.4046(10)
_cell_length_c                   14.9017(13)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.75
_cell_volume                     2711.2(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0578
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.632
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+13.1553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5727
_reflns_number_total             9502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03283e2.cif
_cod_data_source_block           md236
_cod_database_code               7701358
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.520
_shelx_estimated_absorpt_t_max   0.705
_shelx_res_checksum              90634