Crystal structures of quinacridones
Paulus, Erich F.; Leusen, Frank J. J.; Schmidt, Martin U.; CrystEngComm 9 (2007) 131–; doi:10.1039/b613059c

data_7202513
_publ_section_title
;
 Crystal structures of quinacridones
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              131
_journal_paper_doi               10.1039/b613059c
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C20 H12 N2 O2'
_chemical_formula_weight         312.32
_chemical_name_common
'gamma-quinacridone (Pigment Violet 19, gamma phase)'
_chemical_name_systematic
;
7,14-dioxo-5,7,12,14-tetrahydro-chinolino-[2,3-b]-acridin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL-plus (Sheldrick, 1997)'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.44(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.697(9)
_cell_length_b                   3.881(3)
_cell_length_c                   13.4020(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      3
_cell_volume                     700.6(7)
_computing_molecular_graphics    'SHELXTL-plus (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-plus (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL-plus (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-plus (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
computer controlled 4-circle diffractometer P3 (Nicolet)
;
_diffrn_measurement_method
;
two theta/theta scan, scintillation counter
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1575
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            895
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 'every 20 reflections'
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      1.47
_exptl_crystal_density_method
;
suspension in aqueous K(2)HgJ(4) solution
;
_exptl_crystal_description       'very thin plates'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.65mm
_exptl_crystal_size_mid          0.3mm
_exptl_crystal_size_min          0.01mm
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       1.4(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL-plus (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.2742
_refine_ls_R_factor_gt           0.2090
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4250
_refine_ls_wR_factor_ref         0.4555
_reflns_number_gt                330
_reflns_number_total             846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613059c.txt
_cod_data_source_block           0188
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7202513