Nonplanar Ladder-Type Polycyclic Conjugated Molecules: Structures and Solid-State Properties
Liu, Kuojin; Qiu, Feng; Yang, Chongqing; Tang, Ruizhi; Fu, Yubin; Han, Sheng; Zhuang, Xiaodong; Mai, Yiyong; Zhang, Fan; Feng, Xinliang; Crystal Growth & Design 15 (2015) 3332–; doi:10.1021/acs.cgd.5b00429

data_4513035
_publ_section_title
;
 Nonplanar Ladder-Type Polycyclic Conjugated Molecules: Structures and
 Solid-State Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3332
_journal_paper_doi               10.1021/acs.cgd.5b00429
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C48 H64 O4'
_chemical_formula_sum            'C48 H64 O4'
_chemical_formula_weight         704.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 89.876(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.2240(7)
_cell_length_b                   11.4366(5)
_cell_length_c                   34.4862(10)
_cell_measurement_reflns_used    46938
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      65.16
_cell_measurement_theta_min      2.44
_cell_volume                     8370.8(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      213(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
; 782 frames, detector distance = 40 mm

;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            76905
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.301
_diffrn_reflns_theta_min         2.442
_diffrn_source                   'Incoatec microSource Cu'
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_correction_T_min  0.8365
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       needle
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.495
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         14893
_refine_ls_number_restraints     921
_refine_ls_restrained_S_all      1.515
_refine_ls_R_factor_all          0.2313
_refine_ls_R_factor_gt           0.1660
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4079
_refine_ls_wR_factor_ref         0.4770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6063
_reflns_number_total             14893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00429_si_003.cif
_cod_data_source_block           qfoc12
_cod_depositor_comments
'Adding full bibliography for 4513034--4513035.cif.'
_cod_database_code               4513035
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.974