Synthesis and photophysical properties of [3.3](3,9)carbazolophanes
Tani, Keita; Tohda, Yasuo; Takemura, Hiroyuki; Ohkita, Hideo; Ito, Shinzaburo; Yamamoto, Masahide; Chemical Communications  (2001) 1914–; doi:10.1039/b104101k

data_7115030
_publ_section_title
;
 Synthesis and photophysical properties of [3.3](3,9)carbazolophanes
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1914
_journal_paper_doi               10.1039/b104101k
_journal_year                    2001
_chemical_formula_moiety         'C30 H24 N4 '
_chemical_formula_sum            'C30 H24 N4'
_chemical_formula_weight         440.55
_chemical_melting_point          515.6(5)
_chemical_name_common            anti-[3.3](3,9)carbazolophane
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Tue Sep  6 10:42:59 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.09(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.888(8)
_cell_length_b                   19.486(10)
_cell_length_c                   14.567(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.0
_cell_volume                     2239(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02553
_diffrn_orient_matrix_UB_12      0.05009
_diffrn_orient_matrix_UB_13      -0.00594
_diffrn_orient_matrix_UB_21      -0.00658
_diffrn_orient_matrix_UB_22      0.00378
_diffrn_orient_matrix_UB_23      0.06830
_diffrn_orient_matrix_UB_31      0.12403
_diffrn_orient_matrix_UB_32      0.01051
_diffrn_orient_matrix_UB_33      0.00374
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.128
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5516
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        -0.63
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             928.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       0.0080(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.570
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     380
_refine_ls_number_reflns         2325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          1.0740
_refine_ls_shift/su_mean         0.0450
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0312
_reflns_number_gt                2325
_reflns_number_total             5145
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b104101k.txt
_cod_data_source_block           anti-[3.3](3,9)carbazolophane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '242-243 C' was changed to '515.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        2238(2)
_cod_original_sg_symbol_H-M      'P 21/a       '
_cod_original_formula_sum        'C30 H24 N4 '
_cod_database_code               7115030