Long Alkyl Side-Chains Impede Exciton Interaction in Organic Light Harvesting Crystals
Nagarajan, Kalaivanan; Gopan, Gopika; Cheriyan, Rijo T.; Hariharan, Mahesh; Chem. Commun.  (2017) –; doi:10.1039/C7CC02322G

data_7120232
_publ_section_title
;
 Long Alkyl Side-Chains Impede Exciton Interaction in Organic Light
 Harvesting Crystals
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02322G
_journal_year                    2017
_chemical_formula_moiety         'C62 H64 N2 O4'
_chemical_formula_sum            'C62 H64 N2 O4'
_chemical_formula_weight         901.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-22 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                84.331(4)
_cell_angle_beta                 87.822(4)
_cell_angle_gamma                78.265(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1506(8)
_cell_length_b                   13.8911(11)
_cell_length_c                   19.6605(16)
_cell_measurement_reflns_used    7629
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.46
_cell_volume                     2434.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28490
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.693
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.2223
_refine_ls_R_factor_gt           0.1446
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1211P)^2^+26.1255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3531
_refine_ls_wR_factor_ref         0.4231
_reflns_number_gt                4347
_reflns_number_total             7958
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7cc02322g2.cif
_cod_data_source_block           NP-Hd
_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/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2434.5(3)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7120232