σ or π? Bonding interactions in a series of rhenium metallotetrylenes.
Ouellette, Erik T.; Carpentier, Ambre; Joseph Brackbill, I.; Lohrey, Trevor D.; Douair, Iskander; Maron, Laurent; Bergman, Robert G.; Arnold, John; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2083–2092; doi:10.1039/d1dt00129a

data_7706493
_publ_section_title
;
 \s or \p? Bonding interactions in a series of rhenium metallotetrylenes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2083
_journal_page_last               2092
_journal_paper_doi               10.1039/d1dt00129a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C49 H69 N4 Re Si'
_chemical_formula_sum            'C49 H69 N4 Re Si'
_chemical_formula_weight         928.37
_chemical_melting_point          488(4)
_chemical_name_systematic        (BDI)Re(\m-\h5:\h1-C5H4)(SiH[PhC(NtBu)2])
_chemical_properties_physical    Air-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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1653(8)
_cell_length_b                   10.2310(4)
_cell_length_c                   19.6887(7)
_cell_measurement_reflns_used    61901
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.097
_cell_measurement_theta_min      2.134
_cell_volume                     4439.1(3)
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_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      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61901
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         2.134
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0064P)^2^+4.2828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8331
_reflns_number_total             9088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00129a2.cif
_cod_data_source_block           1b_ReSiH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '484-491' was changed to
'488(4)' -- the average value was taken and precision was estimated.

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

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

 Adding full bibliography for 7706490--7706495.cif.
;
_cod_database_code               7706493
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.854
_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 Ternary CH refined with riding coordinates:
 C32(H32), C17(H17), C20(H20), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C2(H2), C41(H41), C13(H13), C3(H3), C5(H5), C37(H37),
 C4(H4), C40(H40), C15(H15), C39(H39), C27(H27), C38(H38), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C31(H31A,H31B,H31C), C18(H18A,H18B,H18C), C49(H49A,
 H49B,H49C), C30(H30A,H30B,H30C), C19(H19A,H19B,H19C), C33(H33A,H33B,H33C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C47(H47A,H47B,
 H47C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              69935
_olex2_submission_special_instructions 'No special instructions were received'