Predictably Ordered Open Hydrogen-Bonded Networks Built from Indeno[1,2-b]fluorenes.
Beaudoin, Daniel; Blair-Pereira, Joao-Nicolas; Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.; The Journal of organic chemistry 82 (2017) 8536–8547; doi:10.1021/acs.joc.7b01333

data_4032714
_publ_section_title
;
 Predictably Ordered Open Hydrogen-Bonded Networks Built from
 Indeno[1,2-b]fluorenes.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8536
_journal_page_last               8547
_journal_paper_doi               10.1021/acs.joc.7b01333
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C56 H42 N20'
_chemical_formula_sum            'C56 H42 N20'
_chemical_formula_weight         995.10
_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-2014/7
_cell_angle_alpha                78.161(2)
_cell_angle_beta                 79.589(2)
_cell_angle_gamma                85.415(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9098(5)
_cell_length_b                   11.9888(5)
_cell_length_c                   19.7512(9)
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.824
_cell_measurement_theta_min      3.286
_cell_volume                     2712.0(2)
_computing_cell_refinement
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70386
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.081
_diffrn_reflns_theta_min         2.017
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metaljet Source'
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.609
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.452
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         11721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.452
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.1044
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3243
_refine_ls_wR_factor_ref         0.3368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9724
_reflns_number_total             11721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b01333_si_007.cif
_cod_data_source_block           JW1840
_cod_database_code               4032714
_shelx_estimated_absorpt_t_min   0.559
_shelx_estimated_absorpt_t_max   0.871
_platon_squeeze_void_probe_radius 1.20