Manganese(ii) bromo- and iodo-complexes with phosphoramidate and phosphonate ligands: synthesis, characterization and photoluminescence
Bortoluzzi, Marco; Castro, Jesús; Di Vera, Andrea; Palù, Alberto; Ferraro, Valentina; New Journal of Chemistry 45 (2021) 12871–12878; doi:10.1039/D1NJ02053F

data_7060741
_publ_section_title
;
 Manganese(ii) bromo- and iodo-complexes with phosphoramidate and
 phosphonate ligands: synthesis, characterization and photoluminescence
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12871
_journal_page_last               12878
_journal_paper_doi               10.1039/D1NJ02053F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C28 H32 Br2 Mn N2 O6 P2'
_chemical_formula_sum            'C28 H32 Br2 Mn N2 O6 P2'
_chemical_formula_weight         769.25
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-13 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.825(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2910(15)
_cell_length_b                   10.3838(9)
_cell_length_c                   18.4599(15)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.27
_cell_volume                     3218.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            84590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       plate
_exptl_crystal_F_000             1548
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_refine_diff_density_max         0.475
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0263P)^2^+2.3268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6849
_reflns_number_total             7976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02053f2.cif
_cod_data_source_block           'data_MnBr2[(O=P(OPPh)2(NMe2)]'
_cod_depositor_comments
'Adding full bibliography for 7060738--7060741.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060741
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.933
_shelx_res_checksum              87158