Solvent-Dependent Stoichiometry in Perylene–7,7,8,8-Tetracyanoquinodimethane Charge Transfer Compound Single Crystals
Hu, Peng; Ma, Lin; Tan, Ke Jie; Jiang, Hui; Wei, Fengxia; Yu, Chuhuan; Goetz, Katelyn P.; Jurchescu, Oana D.; McNeil, L. E.; Gurzadyan, Gagik G.; Kloc, Christian; Crystal Growth & Design 14 (2014) 6376–; doi:10.1021/cg501206f

data_4512285
_publ_section_title
;
 Solvent-Dependent Stoichiometry in
 Perylene--7,7,8,8-Tetracyanoquinodimethane Charge Transfer Compound
 Single Crystals
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6376
_journal_paper_doi               10.1021/cg501206f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C32 H16 N4'
_chemical_formula_weight         456.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.276(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3116(19)
_cell_length_b                   10.858(3)
_cell_length_c                   14.500(4)
_cell_measurement_temperature    293
_cell_volume                     1151.1(5)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4204
_diffrn_reflns_theta_full        25.7
_diffrn_reflns_theta_max         25.6
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.3166
_exptl_crystal_F_000             472
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       22000(2000)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.51
_refine_ls_goodness_of_fit_ref   2.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    32
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0151
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                852
_reflns_number_total             1188
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg501206f_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512285--4512286.cif.

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1151.2(5)
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               4512285