Functionalized triphenylphosphine oxide-based manganese(II) complexes for luminescent printing.
Huang, Xiaomeng; Qin, Yanyan; She, Pengfei; Meng, Haixing; Liu, Shujuan; Zhao, Qiang; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8831–8836; doi:10.1039/d1dt00914a

data_7707439
_publ_section_title
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 Functionalized triphenylphosphine oxide-based manganese(II) complexes for
 luminescent printing.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8831
_journal_page_last               8836
_journal_paper_doi               10.1039/d1dt00914a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C38 H28 Br2 F6 Mn O2 P2'
_chemical_formula_sum            'C38 H28 Br2 F6 Mn O2 P2'
_chemical_formula_weight         907.33
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2021-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-15 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.906(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8485(17)
_cell_length_b                   14.0394(19)
_cell_length_c                   23.466(4)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.943
_cell_measurement_theta_min      2.261
_cell_volume                     3856.4(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      300.35
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33678
_diffrn_reflns_theta_full        28.2331
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  27.943
_exptl_absorpt_correction_T_min  2.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.4767.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.5627
_exptl_crystal_description       block
_exptl_crystal_F_000             1804.9380
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.2136
_refine_diff_density_min         -1.2622
_refine_diff_density_rms         0.1588
_refine_ls_d_res_high            0.7512
_refine_ls_d_res_low             11.5914
_refine_ls_goodness_of_fit_ref   1.1167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1167
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+4.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                6511
_reflns_number_total             9509
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt00914a2.cif
_cod_data_source_block           CF3MnBr2
_cod_depositor_comments
'Adding full bibliography for 7707439--7707441.cif.'
_cod_database_code               7707439
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F)
;
_olex2_submission_special_instructions 'No special instructions were received'