Solid Forms, Crystal Habits, and Solubility of Danthron
Cheuk, Dominic; Khamar, Dikshitkumar; McArdle, Patrick; Rasmuson, Åke C.; Journal of Chemical & Engineering Data 60 (2015) 2110–; doi:10.1021/acs.jced.5b00192

data_1520670
_publ_section_title
;
 Solid Forms, Crystal Habits, and Solubility of Danthron
;
_journal_issue                   7
_journal_name_full               'Journal of Chemical &amp; Engineering Data'
_journal_page_first              2110
_journal_paper_doi               10.1021/acs.jced.5b00192
_journal_volume                  60
_journal_year                    2015
_chemical_formula_sum            'C44 H28 O14'
_chemical_formula_weight         780.66
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.850(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7826(11)
_cell_length_b                   11.0872(5)
_cell_length_c                   30.0405(17)
_cell_measurement_reflns_used    4298
_cell_measurement_temperature    151.0(1)
_cell_measurement_theta_max      29.2850
_cell_measurement_theta_min      3.4230
_cell_volume                     6554.6(6)
_computing_cell_refinement
;
'wed may 01 20:28:47 2013'
;
_computing_data_collection
;
'wed may 01 20:28:47 2013'
;
_computing_data_reduction
;
'wed may 01 20:28:47 2013'
;
_computing_structure_refinement  'shelxl-2014 (sheldrick, 2014)'
_diffrn_ambient_temperature      151.0(1)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26476
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
crysalispro, agilent technologies,
version 1.171.36.24 (release 03-12-2012 crysalis171 .net)
(compiled dec  3 2012,18:21:49)
empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         11981
_refine_ls_number_restraints     1263
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0858
_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^)+(0.1189p)^2^+11.8481p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.3247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5286
_reflns_number_total             11981
_reflns_threshold_expression     'i > 2\s(i)'
_cod_data_source_file            je5b00192_si_002.cif
_cod_data_source_block           dc3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_atom_site_adp_type' value 'uani' changed to 'Uani' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (116
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (56
times).

'_atom_site_refinement_flags_posn' value 'd' changed to 'D' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (18
times).

'_atom_site_refinement_flags_posn' value 'r' changed to 'R' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (44
times).

'_atom_site_refinement_flags_adp' value 'u' changed to 'U' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (160
times).

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520670.cif.
;
_cod_database_code               1520670
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2014-1
_shelx_res_checksum              50366
_shelx_hkl_checksum              55750