Exploring the structural landscape with ‘partial’ fluoro-substitution as a probe
Chakraborty, Shaunak; Desiraju, Gautam R.; CrystEngComm 20 (2018) 2793–; doi:10.1039/C8CE00336J

data_7230515
_publ_section_title
;
 Exploring the structural landscape with &#x2018;partial&#x2019;
 fluoro-substitution as a probe
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2793
_journal_paper_doi               10.1039/C8CE00336J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C9 H6.53 F1.47 O2'
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_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   geom
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_audit_update_record
;
2018-04-14 deposited with the CCDC.
2018-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_formula_units_Z            4
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     749.3(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_unetI/netI     0.1235
_diffrn_reflns_Laue_measured_fraction_full 0.892
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.892
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.304
_exptl_absorpt_coefficient_mu    0.133
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       needle
_exptl_crystal_F_000             359.0
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1864P)^2^+0.5227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3002
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_reflns_number_gt                1002
_reflns_number_total             1557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00336j2.cif
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_cod_depositor_comments
'Adding full bibliography for 7230514--7230540.cif.'
_cod_database_code               7230515
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