Orthogonal halogen and hydrogen bonds involving a peptide bond model
Vasylyeva, Vera; Nayak, Susanta K.; Terraneo, Giancarlo; Cavallo, Gabriella; Metrangolo, Pierangelo; Resnati, Giuseppe; CrystEngComm 16 (2014) 8102–; doi:10.1039/C4CE01514B

data_7217203
_publ_section_title
;
 Orthogonal halogen and hydrogen bonds involving a peptide bond model
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8102
_journal_paper_doi               10.1039/C4CE01514B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '(C6 Br2 F4), (C3 H7 N O)'
_chemical_formula_sum            'C9 H7 Br2 F4 N O'
_chemical_formula_weight         380.98
_chemical_melting_point          302(2)
_chemical_name_systematic
;
1,2-Dibromotetrafluorobenzene N-Methylacetamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.813(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5319(13)
_cell_length_b                   20.560(3)
_cell_length_c                   8.9505(14)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      0.98
_cell_volume                     1258.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12208
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    6.475
_exptl_absorpt_correction_T_max  0.2468
_exptl_absorpt_correction_T_min  0.2468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Capillary
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                1416
_reflns_number_total             2451
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce01514b2.cif
_cod_data_source_block           12DBrTFB-NMA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217203--7217209.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7217203