N-H...O and C-H...F hydrogen bonds in the incommensurately modulated crystal structure of adamantan-1-ammonium 4-fluorobenzoate.
Schönleber, Andreas; van Smaalen, Sander; Weiss, Hans Christoph; Kesel, Andreas J.; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 70 (2014) 652–659; doi:10.1107/S2052520614007707

data_2310765
_publ_section_title
;
 N-H...O and C-H...F hydrogen bonds in the incommensurately modulated
 crystal structure of adamantan-1-ammonium 4-fluorobenzoate.
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           DK5025
_journal_issue                   4
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal
 Engineering and Materials
;
_journal_page_first              652
_journal_page_last               659
_journal_paper_doi               10.1107/S2052520614007707
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'C17 H22 F N O2'
_chemical_formula_weight         291.4
_space_group_IT_number           14
_space_group_ssg_name            P21/n(\a0\g)00
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.2460(10)
_cell_angle_gamma                90
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_cell_length_a                   10.84980(10)
_cell_length_b                   6.52470(10)
_cell_length_c                   21.3826(3)
_cell_measurement_temperature    97.0(1)
_cell_modulation_dimension       1
_cell_volume                     1498.06(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
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_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        33.24
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_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_F_000             624
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_exptl_crystal_size_min          0.015
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_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.76
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     991
_refine_ls_number_reflns         11225
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.0026
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000121F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                6001
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_publcif_datablock.id            {f81a1538-a54e-47d3-bee4-e881d9e62426}
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_cod_data_source_file            dk5025sup1.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/IUCr/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.5 from 2014-11-21.

Automatic conversion script
Id: cif_fix_values 3866 2015-08-17 15:13:47Z robertas 
;
_cod_original_formula_sum        'C17 H22 F1 N1 O2'
_cod_database_code               2310765