Crystal structure landscape of conformationally flexible organo-fluorine compounds
Mondal, Pradip Kumar; Chopra, Deepak; CrystEngComm 18 (2016) 48–; doi:10.1039/C5CE01721A

data_7223282
_publ_section_title
;
 Crystal structure landscape of conformationally flexible organo-fluorine
 compounds
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              48
_journal_paper_doi               10.1039/C5CE01721A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C13 H9 F2 N O'
_chemical_formula_sum            'C13 H9 F2 N O'
_chemical_formula_weight         233.21
_chemical_name_systematic        3,4-difluoro-N-phenylbenzamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                106.2510(10)
_cell_angle_beta                 100.3370(10)
_cell_angle_gamma                90.2030(10)
_cell_formula_units_Z            2
_cell_length_a                   5.43850(10)
_cell_length_b                   7.5939(2)
_cell_length_c                   12.8178(3)
_cell_measurement_temperature    100(2)
_cell_volume                     499.16(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  goniometer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9603
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.685
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SABADS
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       Plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0510P)^2^+0.2254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2226
_reflns_number_total             2372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01721a2.cif
_cod_data_source_block           P0034
_cod_depositor_comments
'Adding full bibliography for 7223280--7223294.cif.'
_cod_database_code               7223282
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2014/6
_shelx_res_checksum              52432