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

data_7202512
_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
'beta-quinacridone (Pigment Violet 19, beta 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                 96.76(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.692(1)
_cell_length_b                   3.975(1)
_cell_length_c                   30.02(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      3.5
_cell_volume                     674.5(9)
_computing_cell_refinement       'Nicolet software'
_computing_data_collection       'Nicolet software'
_computing_data_reduction        'Nicolet software'
_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)
with a scintillation counter
;
_diffrn_measurement_method       'omega scan'
_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  0.1302
_diffrn_reflns_av_sigmaI/netI    0.1753
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            2124
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count '68 reflections'
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method
;
suspension in aqueous K(2)HgJ(4)-solution
;
_exptl_crystal_description       'very thin crystals'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1997
_refine_ls_R_factor_gt           0.0898
_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^)+(0.1142P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2728
_reflns_number_gt                363
_reflns_number_total             1064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613059c.txt
_cod_data_source_block           0231
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202512