Zero-Dimensional Hybrid Binuclear Manganese Chloride with Thermally Stable Yellow Emission
Zhang, Liming; Luo, Zhishan; Wei, Yi; Wang, Wei; Liu, Yulian; Li, Chen; He, Xin; Quan, Zewei; Chemical Communications  (2022) –; doi:10.1039/D2CC01522F

data_7130133
_publ_section_title
;
 Zero-Dimensional Hybrid Binuclear Manganese Chloride with Thermally
 Stable Yellow Emission
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01522F
_journal_year                    2022
_chemical_formula_moiety         'C12 H24 Cl O6 Pb, Cl3 Mn'
_chemical_formula_sum            'C12 H24 Cl4 Mn O6 Pb'
_chemical_formula_weight         668.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-02-20 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.333(2)
_cell_angle_beta                 106.573(2)
_cell_angle_gamma                90.283(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7768(5)
_cell_length_b                   11.6166(7)
_cell_length_c                   12.8625(7)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    299.99
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.74
_cell_volume                     1075.48(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15150
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_min         2.147
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.923
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.3562.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.568
_refine_diff_density_min         -3.165
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0372
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4585
_reflns_number_total             4979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01522f2.cif
_cod_data_source_block           pmc186_300_0m
_cod_database_code               7130133
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.469
_shelx_estimated_absorpt_t_min   0.348
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C1(H1A,H1B), C6(H6A,H6B), C4(H4A,H4B),
 C11(H11A,H11B), C5(H5A,H5B), C2(H2A,H2B), C8(H8A,H8B), C9(H9A,H9B), C7(H7A,
 H7B), C3(H3A,H3B)
;
_olex2_submission_special_instructions 'No special instructions were received'