Isomorphic substitution in molecular crystals and geometry of hypervalent tellurium: comments inspired by a case study of RMeTeI2 and [RMe2Te]+I− (R = Ph, Fc)
Torubaev, Yury V.; Dolgushin, Fedor M.; Skabitsky, Ivan V.; Popova, Alexandra E.; New Journal of Chemistry 43 (2019) 12225–; doi:10.1039/C9NJ02318F

data_7058563
_publ_section_title
;
 Isomorphic substitution in molecular crystals and geometry of hypervalent
 tellurium: comments inspired by a case study of RMeTeI2 and
 [RMe2Te]+I&#x2212; (R = Ph, Fc)
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12225
_journal_paper_doi               10.1039/C9NJ02318F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C12 H15 Fe Te, I'
_chemical_formula_sum            'C12.02 H14.77 Fe I Te'
_chemical_formula_weight         469.65
_chemical_name_systematic        'dimethyl- ferrocenyl-telluronium iodide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2019-06-23 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.159(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.555(4)
_cell_length_b                   9.3443(12)
_cell_length_c                   9.5274(12)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.580
_cell_measurement_theta_min      2.276
_cell_volume                     2756.1(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0808
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         2.277
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.378
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.6825.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_description       prism
_exptl_crystal_F_000             1743
_exptl_crystal_recrystallization_method 'recrystallized from CH2Cl2 / hexane'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0110P)^2^+7.6290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2601
_reflns_number_total             3648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02318f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058560--7058563.cif.'
_cod_database_code               7058563
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C6(H6), C12(H12), C5(H5), C8(H8), C9(H9), C11(H11), C10(H10)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_shelx_shelxl_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'