Aerosol-assisted chemical vapor deposition of MSe and MSSe thin films using zinc(ii) and cadmium(ii) single source precursors containing hybrid Se,X-PNC ligands
García-Guzmán, Oscar L.; Flores-Romero, Víctor; Rojas-Montoya, Iván D.; García-Montalvo, Verónica; Rivera, Margarita; Jiménez-Sandoval, Omar; Muñoz-Hernández, Miguel Ángel; Hernández-Ortega, Simón; New Journal of Chemistry 47 (2023) 21033–21048; doi:10.1039/D3NJ04505F

data_7062824
_publ_section_title
;
 Aerosol-assisted chemical vapor deposition of MSe and MSSe thin films
 using zinc(ii) and cadmium(ii) single source precursors containing hybrid
 Se,X-PNC ligands
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21033
_journal_page_last               21048
_journal_paper_doi               10.1039/D3NJ04505F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C48 H96 Cd2 N8 O4 P4 Se4'
_chemical_formula_sum            'C48 H96 Cd2 N8 O4 P4 Se4'
_chemical_formula_weight         1513.84
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-05-30 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.189(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8582(11)
_cell_length_b                   13.3662(12)
_cell_length_c                   21.3305(18)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.18
_cell_volume                     3304.6(5)
_computing_cell_refinement       'APEX2 V2012 (Bruker, 2012)'
_computing_data_collection       'APEX2 V2012 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B  (Bruker, 2012)'
_computing_molecular_graphics
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18757
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         1.953
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0326P)^2^+1.8858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4489
_reflns_number_total             6020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04505f2.cif
_cod_data_source_block           COMPOUND-6
_cod_depositor_comments
'Adding full bibliography for 7062822--7062824.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062824
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.680
_exptl_absorpt_special_details
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71086   11.842   13.317   21.325   89.968  102.197   90.018

;
_shelx_res_checksum              23320