Effects of cyano, ethynyl and ethylenedioxy groups on the photophysical properties of carbazole-based porphyrins.
Maeda, Chihiro; Kurihara, Kosuke; Masuda, Motoki; Yoshioka, Naoki; Organic & biomolecular chemistry 13 (2015) 11286–11291; doi:10.1039/c5ob01824b

data_7154731
_publ_section_title
;
 Effects of cyano, ethynyl and ethylenedioxy groups on the photophysical
 properties of carbazole-based porphyrins.
;
_journal_issue                   46
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              11286
_journal_page_last               11291
_journal_paper_doi               10.1039/c5ob01824b
_journal_volume                  13
_journal_year                    2015
_chemical_formula_sum            'C53 H48 Cl2 N6 S2'
_chemical_formula_weight         903.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-18 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1544(7)
_cell_length_b                   28.1718(11)
_cell_length_c                   19.2631(7)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.30
_cell_volume                     10046.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55820
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9460
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8875
_refine_ls_number_restraints     989
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1234P)^2^+70.2553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                6964
_reflns_number_total             8875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ob01824b2.cif
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7154731--7154732.cif.
;
_cod_original_cell_volume        10046.8(6)
_cod_original_sg_symbol_Hall     -C2/c
_cod_original_sg_symbol_H-M      '    C2/c '
_cod_database_code               7154731