α-Rhenabenzofuran with nonaromatic T<sub>0</sub> and aromatic S<sub>1</sub> states.
Tang, Junping; Wang, Yilun; Bai, Wei; Zhou, Yan; Yu, Wenyan; Li, Yang; Dalton transactions (Cambridge, England : 2003) 51 (2022) 9495–9500; doi:10.1039/d2dt01001a

data_7710467
_publ_section_title
;
 \a-Rhenabenzofuran with nonaromatic T<sub>0</sub> and aromatic
 S<sub>1</sub> states.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9495
_journal_page_last               9500
_journal_paper_doi               10.1039/d2dt01001a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C34 H32 Cl3 O P2 Re'
_chemical_formula_sum            'C34 H31 Cl3 O P2 Re'
_chemical_formula_weight         810.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2021-12-13 deposited with the CCDC.	2022-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.175(11)
_cell_angle_beta                 99.797(11)
_cell_angle_gamma                95.144(11)
_cell_formula_units_Z            2
_cell_length_a                   9.653(3)
_cell_length_b                   9.994(3)
_cell_length_c                   17.068(5)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.02
_cell_measurement_theta_min      3.89
_cell_volume                     1603.3(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20984
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         1.220
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1275 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.7222.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.699
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+2.6045P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5242
_reflns_number_total             5785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01001a2.cif
_cod_data_source_block           baiwei21
_cod_depositor_comments          'Adding full bibliography for 7710467.cif.'
_cod_original_cell_volume        1603.3(9)
_cod_database_code               7710467
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              64858
_shelx_hkl_checksum              25428
_olex2_submission_special_instructions 'No special instructions were received'