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_7230520
_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 H6.10 F1.90 O2'
_chemical_formula_sum            'C9 H6.1 F1.9 O2'
_chemical_formula_weight         182.34
_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   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                 92.075(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7401(11)
_cell_length_b                   6.5015(18)
_cell_length_c                   32.588(9)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     791.9(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            5476
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.251
_exptl_absorpt_coefficient_mu    0.136
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       plate
_exptl_crystal_F_000             372.8
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0920
_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^)+(0.1135P)^2^+0.9551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1338
_reflns_number_total             1763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00336j2.cif
_cod_data_source_block           20
_cod_depositor_comments
'Adding full bibliography for 7230514--7230540.cif.'
_cod_original_formula_sum        'C9 H6.10 F1.90 O2'
_cod_database_code               7230520
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              971