Crystal structure of 4-fluoro-N-(2-hydroxy-4-nitrophenyl)benzamide, C13H9FN2O4
Janina Karolak-Wojciechowska; Ma»gorzata Szczesio; Tuba Ertan-Bolelli; Esin Aki; Ismail Yalçin; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 533–; doi:

data_8102785
_publ_section_title
;
 Crystal structure of 4-fluoro-N-(2-hydroxy-4-nitrophenyl)benzamide,
 C13H9FN2O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              533
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C13 H9 F N2 O4'
_chemical_formula_weight         276.22
_chemical_name_systematic
; 
4-fluoro-N-(2-hydroxy-4-nitrophenyl)benzamide
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-05-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.254(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3477(7)
_cell_length_b                   7.7697(9)
_cell_length_c                   21.295(3)
_cell_measurement_reflns_used    6004
_cell_measurement_temperature    298
_cell_measurement_theta_max      35.9965
_cell_measurement_theta_min      1.9323
_cell_volume                     1199.9(2)
_computing_cell_refinement       'CrysAlis RED [5]'
_computing_data_collection       'CrysAlis CCD [5]'
_computing_data_reduction        'CrysAlis RED [5]'
_computing_molecular_graphics    'SHELXTL [5] and <i>Mercury</i> [7]'
_computing_publication_material  'PLATON [8]'
_computing_structure_refinement  'SHELXTL [6]'
_computing_structure_solution    'SHELXTL [6]'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13469
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                1588
_reflns_number_total             2118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3089.cff
_cod_data_source_block           publication_text
_cod_database_code               8102785