New quinacridone derivatives with π-extended conjugation in central core
Kurzep, Piotr; Skórka, Łukasz; Zagorska, Malgorzata; Guńka, Piotr A.; Banasiewicz, Marzena; Kozankiewicz, Bolesław; Kulszewicz-Bajer, Irena; RSC Adv. 7 (2017) 8627–; doi:10.1039/C6RA28567H

data_7227605
_publ_section_title
;
 New quinacridone derivatives with \p-extended conjugation in central core
;
_journal_issue                   14
_journal_name_full               'RSC Adv.'
_journal_page_first              8627
_journal_paper_doi               10.1039/C6RA28567H
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C40 H46 N2 O2'
_chemical_formula_sum            'C40 H46 N2 O2'
_chemical_formula_weight         586.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-08
_audit_creation_method
;
Olex2 1.2
(compiled Sep  9 2016 16:03:45 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-11-08 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.439(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   8.8317(3)
_cell_length_c                   15.5666(6)
_cell_measurement_reflns_used    7951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6530
_cell_measurement_theta_min      5.8170
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_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -87.00 -19.00   1.00    4.00    --  -41.26 125.00 -30.00   68
  2  \w    -33.00  58.00   1.00    4.00    --   41.26 -38.00  90.00   91
  3  \w     19.00 113.00   1.00    4.00    --   41.26  38.00  60.00   94
  4  \w    -27.00  50.00   1.00    4.00    --   41.26 -57.00-120.00   77
  5  \w     58.00  84.00   1.00   70.00    --   93.50-125.00  90.00   26
  6  \w     44.00  70.00   1.00   70.00    --   93.50 -61.00-120.00   26
  7  \w     66.00 170.00   1.00   70.00    --   93.50  30.00  60.00  104
  8  \w     64.00  90.00   1.00   70.00    --   93.50 -61.00  60.00   26
  9  \w     24.00  56.00   1.00   70.00    --   93.50 -94.00-120.00   32
 10  \w     32.00  83.00   1.00   70.00    --   93.50 -94.00  90.00   51
 11  \w     86.00 112.00   1.00   70.00    --   93.50  61.00-150.00   26
 12  \w     17.00 118.00   1.00   70.00    --   93.50 -30.00-150.00  101
 13  \w     81.00 125.00   1.00   70.00    --   93.50  61.00 -90.00   44
 14  \w    128.00 154.00   1.00   70.00    --   93.50  61.00 -90.00   26
 15  \w    102.00 146.00   1.00   70.00    --   93.50   0.00-180.00   44
 16  \w     32.00  58.00   1.00   70.00    --   93.50   0.00-180.00   26
 17  \w    112.00 172.00   1.00  100.00    --   93.50  77.00 -60.00   60
 18  \w     54.00  94.00   1.00  100.00    --   93.50-125.00   0.00   40
 19  \w     45.00  82.00   1.00  100.00    --   93.50 -94.00 -60.00   37
 20  \w     60.00 109.00   1.00  100.00    --   93.50  77.00 -90.00   49
 21  \w     37.00  63.00   1.00  100.00    --   93.50-125.00 -30.00   26
 22  \w     67.00 165.00   1.00  100.00    --   93.50  45.00  90.00   98
 23  \w      9.00  74.00   1.00  100.00    --   93.50 -93.00-102.09   65
 24  \w    121.00 168.00   1.00  100.00    --   93.50  61.00-150.00   47
 25  \w     18.00  44.00   1.00  100.00    --   93.50 -77.00 150.00   26
 26  \w     57.00 127.00   1.00  100.00    --   93.50 -77.00 150.00   70
 27  \w    101.00 151.00   1.00  100.00    --   93.50  45.00-180.00   50
 28  \w     90.00 116.00   1.00  100.00    --   93.50 -45.00-120.00   26
 29  \w     64.00 103.00   1.00  100.00    --   93.50  30.00   0.00   39
 30  \w    111.00 171.00   1.00  100.00    --   93.50  30.00   0.00   60
 31  \w     69.00 103.00   1.00  100.00    --   93.50  77.00 -60.00   34
 32  \w     80.00 114.00   1.00  100.00    --   93.50 -61.00-120.00   34
 33  \w    117.00 143.00   1.00  100.00    --   93.50  30.00-120.00   26
 34  \w     79.00 105.00   1.00  100.00    --   93.50  77.00  60.00   26
 35  \w     85.00 111.00   1.00  100.00    --   93.50  61.00  90.00   26
 36  \w     64.00 137.00   1.00  100.00    --   93.50  61.00-120.00   73
 37  \w     90.00 116.00   1.00  100.00    --   93.50 -89.00-148.31   26
 38  \w   -120.00  -8.00   1.00    7.50    --  -41.26 -77.00-180.00  112
 39  \w   -120.00  -8.00   1.00    7.50    --  -41.26 -77.00   0.00  112
 40  \w      8.00 120.00   1.00    7.50    --   41.26  77.00-180.00  112
 41  \w      8.00 120.00   1.00    7.50    --   41.26  77.00 -30.00  112
 42  \w     12.00 115.00   1.00    7.50    --   41.26  57.00 -60.00  103
 43  \w      8.00 120.00   1.00    7.50    --   41.26  77.00  90.00  112
 44  \w     60.00 159.00   1.00  100.00    --   93.50  77.00 150.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0491995000
_diffrn_orient_matrix_UB_12      -0.0134929000
_diffrn_orient_matrix_UB_13      0.0778242000
_diffrn_orient_matrix_UB_21      0.0544691000
_diffrn_orient_matrix_UB_22      0.1520198000
_diffrn_orient_matrix_UB_23      0.0393384000
_diffrn_orient_matrix_UB_31      -0.1058499000
_diffrn_orient_matrix_UB_32      0.0845037000
_diffrn_orient_matrix_UB_33      -0.0584140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24321
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.240
_diffrn_reflns_theta_max         67.240
_diffrn_reflns_theta_min         3.697
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.888
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.2328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2278
_reflns_number_total             2939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra28567h2.cif
_cod_data_source_block           pg99a
_cod_original_cell_volume        1643.85(11)
_cod_database_code               7227605