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_4032715
_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 H38 N20, 9(C4 H8 O2), 3(C2 H6 O S)'
_chemical_formula_sum            'C98 H128 N20 O21 S3'
_chemical_formula_weight         2018.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.537(2)
_cell_angle_beta                 72.168(2)
_cell_angle_gamma                81.930(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6172(5)
_cell_length_b                   14.6794(6)
_cell_length_c                   17.7544(8)
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.88
_cell_measurement_theta_min      2.66
_cell_volume                     2805.3(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      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            96047
_diffrn_reflns_theta_full        70.38
_diffrn_reflns_theta_max         70.38
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2012)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1072
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_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.360
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10558
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_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^)+(0.1640P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                7545
_reflns_number_total             10558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo7b01333_si_004.cif
_cod_data_source_block           jw1770
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4032715