Solvatomorphism in (Z)-4-fluoro-N′-(3-fluorophenyl)benzimidamide: the role of intermolecular O–H⋯F interaction
Dey, Dhananjay; Chopra, Deepak; CrystEngComm 18 (2016) 8291–; doi:10.1039/C6CE01668E

data_7226572
_publ_section_title
;
 Solvatomorphism in (Z)-4-fluoro-N&#x2032;-(3-fluorophenyl)benzimidamide:
 the role of intermolecular O--H&#x22EF;F interaction
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8291
_journal_paper_doi               10.1039/C6CE01668E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C13 H10 N2 F2), H2 O'
_chemical_formula_sum            'C26 H22 F4 N4 O'
_chemical_formula_weight         482.47
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-27 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.726(2)
_cell_angle_beta                 111.7750(10)
_cell_angle_gamma                105.364(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8216(3)
_cell_length_b                   11.6073(4)
_cell_length_c                   12.2477(4)
_cell_measurement_reflns_used    15370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.33
_cell_volume                     1139.00(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18960
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         1.965
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.795
_exptl_transmission_factor_min   0.648
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0419P)^2^+0.4688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4623
_reflns_number_total             5188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01668e2.cif
_cod_data_source_block           DB32W
_cod_depositor_comments
'Adding full bibliography for 7226571--7226572.cif.'
_cod_database_code               7226572
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              14072