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_7707440
_publ_section_title
;
 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 H34 Br2 Mn O4 P2'
_chemical_formula_sum            'C38 H34 Br2 Mn O4 P2'
_chemical_formula_weight         831.35
_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_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                 109.307(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.152(5)
_cell_length_b                   11.553(3)
_cell_length_c                   18.905(5)
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.581
_cell_measurement_theta_min      2.198
_cell_volume                     3741.6(17)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      301.27
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_min         2.100
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_T_max  26.59
_exptl_absorpt_correction_T_min  2.199
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       needle
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         9227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0582P)^2^+0.9006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5705
_reflns_number_total             9227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00914a2.cif
_cod_data_source_block           MeOMnBr2
_cod_depositor_comments
'Adding full bibliography for 7707439--7707441.cif.'
_cod_original_cell_volume        3741.7(17)
_cod_database_code               7707440
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.623
_shelx_estimated_absorpt_t_min   0.508
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01G), C01B(H01H)
2.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C019(H01D,H01E,H01F)
;
_shelx_res_checksum              55708
_shelx_hkl_checksum              85908
_olex2_submission_special_instructions 'No special instructions were received'