Molecular packing and morphological stability of dihydro-indeno[1,2-b]fluorenes in the context of their substitution pattern
Hempe, M.; Reggelin, M.; RSC Adv. 7 (2017) 47183–; doi:10.1039/C7RA09401A

data_7229295
_publ_section_title
;
 Molecular packing and morphological stability of
 dihydro-indeno[1,2-b]fluorenes in the context of their substitution
 pattern
;
_journal_issue                   75
_journal_name_full               'RSC Adv.'
_journal_page_first              47183
_journal_paper_doi               10.1039/C7RA09401A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C36 H46'
_chemical_formula_sum            'C36 H46'
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_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-2014/6
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                109.98(3)
_cell_angle_beta                 91.28(2)
_cell_angle_gamma                98.95(2)
_cell_formula_units_Z            3
_cell_length_a                   9.350(3)
_cell_length_b                   13.930(4)
_cell_length_c                   19.084(4)
_cell_measurement_reflns_used    2435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.57
_cell_volume                     2299.9(12)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega scans.
;
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.958
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.183
_diffrn_reflns_theta_min         2.570
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       rod
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_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.204
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+5.2253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4287
_reflns_number_total             7983
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               7229295
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2014/6
_shelx_res_checksum              66360
_shelx_hkl_checksum              45832