A rare case of a dye co-crystal showing better dyeing performance
Qian, Hui-Fen; Wang, Yin-Ge; Geng, Jiao; Huang, Wei; CrystEngComm 17 (2015) 2083–; doi:10.1039/C4CE02424A

data_7219408
_publ_section_title
;
 A rare case of a dye co-crystal showing better dyeing performance
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2083
_journal_paper_doi               10.1039/C4CE02424A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C17 H18 N4 O2'
_chemical_formula_sum            'C17 H18 N4 O2'
_chemical_formula_weight         310.35
_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
;
2014-11-16 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                65.8720(10)
_cell_angle_beta                 80.149(2)
_cell_angle_gamma                74.023(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0716(9)
_cell_length_b                   9.9236(12)
_cell_length_c                   11.1322(13)
_cell_measurement_reflns_used    2294
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.359
_cell_measurement_theta_min      2.310
_cell_volume                     780.60(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5679
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+0.0544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                2241
_reflns_number_total             2699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02424a2.cif
_cod_data_source_block           ethyl
_cod_depositor_comments
'Adding full bibliography for 7219407--7219409.cif.'
_cod_database_code               7219408