1,7-Naphthodiyne: a new platform for the synthesis of novel, sterically congested PAHs.
Pozo, Iago; Cobas, Agustín; Peña, Diego; Guitián, Enrique; Pérez, Dolores; Chemical communications (Cambridge, England) 52 (2016) 5534–5537; doi:10.1039/c6cc01214k

data_7118940
_publ_section_title
;
 1,7-Naphthodiyne: a new platform for the synthesis of novel, sterically
 congested PAHs.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5534
_journal_page_last               5537
_journal_paper_doi               10.1039/c6cc01214k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C38 H24, C H Cl3'
_chemical_formula_sum            'C39 H25 Cl3'
_chemical_formula_weight         599.94
_chemical_name_systematic        IP101F2_B
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1kfln7
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-09-16T13:06:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2016-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.591(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0105(5)
_cell_length_b                   13.0164(5)
_cell_length_c                   16.1008(6)
_cell_measurement_reflns_used    8218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.59
_cell_measurement_wavelength     0.71073
_cell_volume                     2865.63(19)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.002429
_diffrn_orient_matrix_UB_12      -0.073049
_diffrn_orient_matrix_UB_13      -0.018663
_diffrn_orient_matrix_UB_21      0.003805
_diffrn_orient_matrix_UB_22      -0.02351
_diffrn_orient_matrix_UB_23      0.059763
_diffrn_orient_matrix_UB_31      -0.072994
_diffrn_orient_matrix_UB_32      -0.003656
_diffrn_orient_matrix_UB_33      -0.011404
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42574
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         1.489
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5875
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+2.0623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0
_reflns_number_gt                4163
_reflns_number_total             5875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01214k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7118939--7118940.cif.'
_cod_database_code               7118940
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              7220
_shelx_hkl_checksum              51758