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

data_7708020
_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
'C31 H39 Cl2 N3 Sb, C F3 O3 S, 0.5(C8 H10)'
_chemical_formula_sum            'C36 H43.5 Cl2 F3 N3 O3 S Sb'
_chemical_formula_weight         847.94
_chemical_name_systematic        2H
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-06-22 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.2985(8)
_cell_length_b                   28.7063(12)
_cell_length_c                   16.5024(7)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.46
_cell_volume                     9615.9(7)
_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 0.998
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            128896
_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         2.353
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             3460
_exptl_crystal_recrystallization_method 'Vapor Diffusion benzene/m-xylene'
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.336
_refine_diff_density_max         2.067
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.484(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         22915
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                19911
_reflns_number_total             22915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02085d1.cif
_cod_data_source_block           2H
_cod_depositor_comments
;
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.

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H87 Cl4 F6 N6 O6 S2 Sb2'
_cod_original_formula_weight         1695.89
_cod_original_formula_moiety
'C31 H38 Cl2 N3 Sb, C31 H39 Cl2 N3 Sb, 2(C F3 O3 S), C8 H10'
_cod_original_formula_units_Z            4
_cod_database_code               7708020
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.782
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-3
_shelx_res_checksum              11513
_shelx_hkl_checksum              44874