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_7229299
_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         'C44 H62'
_chemical_formula_sum            'C44 H62'
_chemical_formula_weight         590.93
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_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-2014/6
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.85(1)
_cell_angle_beta                 108.07(1)
_cell_angle_gamma                104.44(1)
_cell_formula_units_Z            1
_cell_length_a                   8.453(1)
_cell_length_b                   10.868(1)
_cell_length_c                   11.903(2)
_cell_measurement_reflns_used    1842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.64
_cell_volume                     997.1(2)
_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)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.988
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6087
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_min         2.639
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.973
_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            orange
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_description       prism
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0477P)^2^+0.4131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2481
_reflns_number_total             3545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra09401a2.cif
_cod_data_source_block           1329m
_cod_database_code               7229299
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2014/6
_shelx_res_checksum              29878
_shelx_hkl_checksum              23748