Precise incorporation of transition metals into organolead oxyhalide crystalline materials for photocatalysis.
Zhang, Lu; Ma, Wen; Sun, Chen; Fang, Lei; Song, Xueling; Fei, Honghan; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11360–11364; doi:10.1039/d1dt01621k

data_7707925
_publ_section_title
;
 Precise incorporation of transition metals into organolead oxyhalide
 crystalline materials for photocatalysis.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11360
_journal_page_last               11364
_journal_paper_doi               10.1039/d1dt01621k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '0.5(C12 H24 Br18 Mn2 O16 Pb16)'
_chemical_formula_sum            'C6 H12 Br9 Mn O8 Pb8'
_chemical_formula_weight         2643.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-10 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.563(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6712(6)
_cell_length_b                   9.1623(4)
_cell_length_c                   18.0456(10)
_cell_measurement_reflns_used    2890
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      3.06
_cell_volume                     1597.43(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0505
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         3.064
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    53.656
_exptl_absorpt_correction_T_max  0.0123
_exptl_absorpt_correction_T_min  0.0012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1514 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.0976.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.497
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         4.171
_refine_diff_density_min         -3.652
_refine_diff_density_rms         0.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0581
_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^)+(0.1192P)^2^+5.6327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2989
_reflns_number_total             3275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01621k2.cif
_cod_data_source_block           mo_190923a_a
_cod_depositor_comments          'Adding full bibliography for 7707925.cif.'
_cod_database_code               7707925
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.050
_shelx_estimated_absorpt_t_min   0.030
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C0AA(H0AA,H0AB)
;
_olex2_submission_special_instructions 'No special instructions were received'