Investigation into solid and solution properties of quinizarin
Cheuk, Dominic; Svärd, Michael; Seaton, Colin; McArdle, Patrick; Rasmuson, Åke C.; CrystEngComm 17 (2015) 3985–; doi:10.1039/C5CE00147A

data_7220269
_publ_section_title
;
 Investigation into solid and solution properties of quinizarin
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3985
_journal_paper_doi               10.1039/C5CE00147A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C14 H8 O4'
_chemical_formula_weight         240.20
_chemical_name_common            Quinizarin
_chemical_name_systematic        1,4-dihydroxyanthraquinone
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.274(8)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   20.0099(12)
_cell_length_b                   24.6219(9)
_cell_length_c                   18.3201(11)
_cell_measurement_reflns_used    3617
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.9730
_cell_measurement_theta_min      3.2320
_cell_volume                     8093.5(9)
_computing_cell_refinement
; 
'Fri Apr 26 14:59:31 2013' 
;
_computing_data_collection
; 
'Fri Apr 26 14:59:31 2013' 
;
_computing_data_reduction
; 
'Fri Apr 26 14:59:31 2013' 
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15736
_diffrn_reflns_point_group_measured_fraction_full 0.698
_diffrn_reflns_point_group_measured_fraction_max 0.697
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.010
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Fri Apr 26 14:59:31 2013' 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       'needle / plate'
_exptl_crystal_F_000             3968
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetic acid'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
; 
 Flack x determined using 1928 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.6(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         10312
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0634P)^2^+0.5406P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.395
_reflns_Friedel_fraction_full    0.398
_reflns_Friedel_fraction_max     0.395
_reflns_number_gt                7705
_reflns_number_total             10312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00147a2.cif
_cod_data_source_block           dc1
_cod_depositor_comments
'Adding full bibliography for 7220268--7220269.cif.'
_cod_original_cell_volume        8093.4(9)
_cod_database_code               7220269
_shelxl_version_number           2013-2
_shelx_res_checksum              10644