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_7220268
_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           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                 95.999(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2390(8)
_cell_length_b                   6.0429(4)
_cell_length_c                   16.454(2)
_cell_measurement_reflns_used    790
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      28.5430
_cell_measurement_theta_min      3.9170
_cell_volume                     1012.49(16)
_computing_cell_refinement
; 
'Mon Jul 08 14:53:29 2013' 
;
_computing_data_collection
; 
'Mon Jul 08 14:53:29 2013' 
;
_computing_data_reduction
; 
'Mon Jul 08 14:53:29 2013' 
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.0(1)
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3895
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.594
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Mon Jul 08 14:53:29 2013' 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       'needle / plate'
_exptl_crystal_F_000             496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0846P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1460
_reflns_number_total             1854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00147a2.cif
_cod_data_source_block           dc4_14dhat_m
_cod_depositor_comments
'Adding full bibliography for 7220268--7220269.cif.'
_cod_original_cell_volume        1012.51(17)
_cod_database_code               7220268
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-2
_shelx_res_checksum              74668