Pyrene-Fused s-Indacene.
Melidonie, Jason; Liu, Junzhi; Fu, Yubin; Weigand, Jan J.; Berger, Reinhard; Feng, Xinliang; The Journal of organic chemistry 83 (2018) 6633–6639; doi:10.1021/acs.joc.8b00925

data_4035849
_publ_section_title
;
 Pyrene-Fused s-Indacene.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6633
_journal_page_last               6639
_journal_paper_doi               10.1021/acs.joc.8b00925
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         '2(C29 H20)'
_chemical_formula_sum            'C58 H40'
_chemical_formula_weight         736.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-12-10 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 99.1751(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.23985(13)
_cell_length_b                   21.8131(2)
_cell_length_c                   14.46867(14)
_cell_measurement_reflns_used    11240
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0070
_cell_measurement_theta_min      3.1080
_cell_volume                     3813.55(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -29.00  33.00   0.50    0.75    --   42.50 -38.00  30.00  124
  2  \w    -26.00  65.00   0.50    0.75    --   42.50 -38.00 120.00  182
  3  \w     27.00 113.00   0.50    0.75    --   42.50  57.00  90.00  172
  4  \w     41.00 116.00   0.50    3.00    --  111.00 -30.00 -90.00  150
  5  \w     69.00  96.00   0.50    3.00    --  111.00 -94.00 -60.00   54
  6  \w     90.00 120.00   0.50    3.00    --  111.00-125.00 -60.00   60
  7  \w     71.00  98.00   0.50    3.00    --  111.00 -94.00  30.00   54
  8  \w     62.00 109.00   0.50    3.00    --  111.00 -94.00  60.00   94
  9  \w     52.00  80.00   0.50    3.00    --  111.00-125.00  90.00   56
 10  \w     41.00  75.00   0.50    3.00    --  111.00-125.00 -60.00   68
 11  \w     53.00 138.00   0.50    3.00    --  111.00 -61.00 -90.00  170
 12  \w     66.00 109.00   0.50    3.00    --  111.00 -94.00-180.00   86
 13  \w     64.00 130.00   0.50    3.00    --  111.00 -30.00-180.00  132
 14  \w     99.00 178.00   0.50    3.00    --  111.00  45.00-180.00  158
 15  \w     34.00  82.00   0.50    0.75    --   42.50 -99.00-180.00   96
 16  \w     24.00 136.00   0.50    3.00    --  111.00   0.00-180.00  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0503679000
_diffrn_orient_matrix_UB_12      -0.0029411000
_diffrn_orient_matrix_UB_13      0.1045457000
_diffrn_orient_matrix_UB_21      -0.1152990000
_diffrn_orient_matrix_UB_22      0.0110271000
_diffrn_orient_matrix_UB_23      0.0266717000
_diffrn_orient_matrix_UB_31      -0.0204027000
_diffrn_orient_matrix_UB_32      -0.0696915000
_diffrn_orient_matrix_UB_33      -0.0002387000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22352
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.767
_diffrn_reflns_theta_min         3.699
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.805
_exptl_crystal_size_mid          0.579
_exptl_crystal_size_min          0.489
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0828P)^2^+1.3958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7082
_reflns_number_total             7935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00925_si_002.cif
_cod_data_source_block           feng061
_cod_database_code               4035849
_chemical_oxdiff_formula         'C212 H212 '
_chemical_oxdiff_usercomment     Jason-no-tBu
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C48(H48), C52(H52), C54(H54), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9),
  C10(H10), C12(H12), C13(H13), C19(H19), C23(H23), C25(H25)
2.b Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              22328
_shelx_hkl_checksum              97152
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.653