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_7230516
_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 H6.46 F1.54 O2'
_chemical_formula_sum            'C9 H6.46 F1.54 O2'
_chemical_formula_weight         175.88
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-14 deposited with the CCDC.
2018-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.326(4)
_cell_length_b                   3.7474(14)
_cell_length_c                   32.081(17)
_cell_measurement_reflns_used    879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     760.2(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1553
_diffrn_reflns_av_unetI/netI     0.1333
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            5181
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.270
_exptl_absorpt_coefficient_mu    0.133
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       plate
_exptl_crystal_F_000             361.3
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.1031
_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^)+(0.1498P)^2^+0.9327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.3089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1036
_reflns_number_total             1688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00336j2.cif
_cod_data_source_block           15
_cod_depositor_comments
'Adding full bibliography for 7230514--7230540.cif.'
_cod_original_cell_volume        760.1(7)
_cod_database_code               7230516
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4289