Synthesis, structure and red-light emission of a manganese halide directed by a methyldiphenylphosphine oxide complex.
Li, Jia Wei; Niu, Mengyuan; Feng, Wei; Dong, Wenke; Liu, Yanjie; Yang, Jingjing; Wang, Chunjie; Zhang, Hui; Song, Wei Wu; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624006405

data_2312552
_publ_section_title
;
 Synthesis, structure and red-light emission of a manganese halide
 directed by a methyldiphenylphosphine oxide complex.
;
_journal_coeditor_code           QF3064
_journal_issue                   8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624006405
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Mn (C13 H13 O1 P1)4 (H2 O1)2] [Mn Cl4]'
_chemical_formula_moiety         'C52 H56 Mn O6 P4 2+, Cl4 Mn 2-'
_chemical_formula_sum            'C52 H56 Cl4 Mn2 O6 P4'
_chemical_formula_weight         1152.52
_chemical_name_systematic
;
Diaquatetrakis(methyldiphenylphosphine oxide)manganese(II)
tetrachloridomanganate(II)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0944(3)
_cell_length_b                   21.0944(3)
_cell_length_c                   12.0785(2)
_cell_measurement_reflns_used    5007
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      55.9240
_cell_measurement_theta_min      3.6570
_cell_volume                     5374.61(14)
_computing_cell_refinement
;
CrysAlisPRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Custom system with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34135
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7472
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.954
_diffrn_reflns_theta_min         3.666
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    4.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0433P)^2^+4.6502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                2311
_reflns_number_total             2619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3064sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5374.62(18)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2312552
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.698
_shelx_hkl_checksum              37429
_shelx_res_checksum              80468
_shelxl_version_number           201.4
_cod_database_fobs_code 2312552