Crystal structure of 4'-allyl-4,5,6,7,2',7'-hexachlorofluorescein allyl ester unknown solvate
Wang, Lili; Filatov, Alexander S.; Engel, Gregory S.; Acta Crystallographica Section E 74 (2018) 83–87; doi:10.1107/S2056989017018163

data_2242338
_publ_section_title
;
 Crystal structure of 4'-allyl-4,5,6,7,2',7'-hexachlorofluorescein allyl
 ester unknown solvate
;
_journal_coeditor_code           HB7719
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              83
_journal_page_last               87
_journal_paper_doi               10.1107/S2056989017018163
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C26 H14 Cl6 O5'
_chemical_formula_moiety         'C26 H14 Cl6 O5'
_chemical_formula_sum            'C26 H14 Cl6 O5'
_chemical_formula_weight         619.07
_chemical_name_systematic
'Prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl)-3<i>H</i>-xanthen-9-yl]benzoate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   41.432(2)
_cell_length_b                   41.432(2)
_cell_length_c                   7.7844(6)
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.885
_cell_measurement_theta_min      2.199
_cell_volume                     13362.8(14)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            105222
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.916
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.9395
_exptl_absorpt_correction_T_min  0.8025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       prism
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.183
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0825P)^2^+46.1798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                6656
_reflns_number_total             7959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7719sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        13363.0(18)
_cod_database_code               2242338
_cod_database_fobs_code          2242338
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.907
_shelx_hkl_checksum              47104
_shelx_res_checksum              42657
_shelx_fab_checksum              60527