Zinc(ii) and cadmium(ii) complexes, [M(iPr2P(X)NC(Y)NC5H10-κ2-X,Y)2] (X and Y = O, S), as single source precursors for metal sulfide thin films
Flores-Romero, Víctor; García-Guzmán, Oscar L.; Aguirre-Bautista, Alejandra; Rojas-Montoya, Iván D.; García-Montalvo, Verónica; Rivera, Margarita; Jiménez-Sandoval, Omar; Muñoz-Hernández, Miguel-Ángel; Hernández-Ortega, Simón; New Journal of Chemistry 44 (2020) 10367–10379; doi:10.1039/D0NJ01465F

data_7059638
_publ_section_title
;
 Zinc(ii) and cadmium(ii) complexes, [M(iPr2P(X)NC(Y)NC5H10-\k2-X,Y)2] (X
 and Y = O, S), as single source precursors for metal sulfide thin films
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10367
_journal_page_last               10379
_journal_paper_doi               10.1039/D0NJ01465F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C24 H48 N4 O2 P2 S2 Zn'
_chemical_formula_sum            'C24 H48 N4 O2 P2 S2 Zn'
_chemical_formula_weight         616.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-05 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.5400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9623(2)
_cell_length_b                   11.1902(2)
_cell_length_c                   23.5940(3)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.49
_cell_volume                     3157.16(9)
_computing_cell_refinement       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_collection       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2014)'
_computing_molecular_graphics
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Bruker, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27833
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_min         1.930
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.8735
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4670
_reflns_number_total             5765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01465f2.cif
_cod_data_source_block           COMPOUND-6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Analytical' was
changed to 'analytical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059636--7059639.cif.

 Adding full bibliography for 7059636--7059639.cif.
;
_cod_original_cell_volume        3157.17(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059638
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.840
_shelx_res_checksum              48314