Antimony diiminopyridine complexes
Tidwell, John R.; Dutton, Jason L.; Martin, Caleb D.; Dalton Transactions 50 (2021) 11716–11719; doi:10.1039/D1DT02085D

data_7708018
_publ_section_title
;
 Antimony diiminopyridine complexes
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              11716
_journal_page_last               11719
_journal_paper_doi               10.1039/D1DT02085D
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C33 H43 Cl2 N3 Sb, C F3 O3 S, C6 H6'
_chemical_formula_sum            'C40 H49 Cl2 F3 N3 O3 S Sb'
_chemical_formula_weight         901.53
_chemical_name_systematic        2CH3
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
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2021-06-22 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 106.4215(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5725(7)
_cell_length_b                   15.1574(7)
_cell_length_c                   16.5994(7)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.40
_cell_volume                     4241.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0432
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            228261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.558
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   PSIabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_recrystallization_method 'Vapor Diffusion benzene/toluene'
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10096
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0440P)^2^+4.7769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9154
_reflns_number_total             10096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02085d1.cif
_cod_data_source_block           2CH3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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.

data item '_atom_sites_solution_primary' value 'DIRECT METHODS' was
changed to 'direct'.

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

 Adding full bibliography for 7708018--7708020.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708018
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2013-3
_shelx_res_checksum              20921
_shelx_hkl_checksum              53174