Cyclopenta[b]thiopyran and Cyclopenta[b]selenopyran Based Heteroarenes: Electronic Communication Between S- and/or Se-Fused Aromatics
Qiao, Yanjun; Lu, Yifan; Chen, Weinan; Chen, Yijing; Baumgarten, Martin; Zhou, Gang; Chemical Communications  (2019) –; doi:10.1039/C9CC01761E

data_7123268
_publ_section_title
;
 Cyclopenta[b]thiopyran and Cyclopenta[b]selenopyran Based Heteroarenes:
 Electronic Communication Between S- and/or Se-Fused Aromatics
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01761E
_journal_year                    2019
_chemical_formula_moiety         'C38 H44 Se2'
_chemical_formula_sum            'C38 H44 Se2'
_chemical_formula_weight         658.65
_chemical_name_common            QYJ-1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-13 deposited with the CCDC.    2019-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                78.341(2)
_cell_angle_beta                 88.254(2)
_cell_angle_gamma                80.527(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0411(3)
_cell_length_b                   9.2861(5)
_cell_length_c                   17.3658(10)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      2.60
_cell_volume                     785.30(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_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            12734
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.366
_diffrn_reflns_theta_min         4.928
_exptl_absorpt_coefficient_mu    3.113
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6041
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+1.8661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2628
_reflns_number_total             2816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01761e2.cif
_cod_data_source_block           t_a_CCDC1
_cod_database_code               7123268
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.522
_shelx_estimated_absorpt_t_max   0.604
_shelx_res_checksum              59699