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_4038946
_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_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C56 H42 N20, 9(C4 H8 O2), 8(C2 H6 O S)'
_chemical_formula_sum            'C108 H162 N20 O26 S8'
_chemical_formula_weight         2413.06
_chemical_name_systematic
; 
 6,6',6'',6'''-[6,12-dihydroindeno[1,2-b]fluorene
-6,6,12,12-tetrayltetrakis(4,1-phenylene)]
tetrakis(1,3,5-triazine-2,4-diamine) 
1,4-dioxane solvate dimethyl sulfoxide solvate 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.214(2)
_cell_angle_beta                 90.119(2)
_cell_angle_gamma                95.774(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1540(5)
_cell_length_b                   14.2902(6)
_cell_length_c                   19.7538(9)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.66
_cell_measurement_theta_min      2.27
_cell_volume                     3082.4(2)
_computing_cell_refinement       'SAINT V8.27B(Bruker AXS, 2012)'
_computing_data_collection       'APEX2  (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.27B(Bruker AXS, 2012)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            57406
_diffrn_reflns_theta_full        70.68
_diffrn_reflns_theta_max         70.68
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.8537
_exptl_absorpt_correction_T_min  0.4781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2012)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.796
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11570
_refine_ls_number_restraints     674
_refine_ls_restrained_S_all      1.774
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.1488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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          0.4111
_refine_ls_wR_factor_ref         0.4329
_reflns_number_gt                8700
_reflns_number_total             11570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jw1762.cif
_cod_data_source_block           jw1762
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4038946