π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)
V. Bertolasi; L. Pretto; G. Gilli; P. Gilli; Acta Crystallographica, Section B 62 (2006) 850–863; doi:10.1107/S0108768106020933

data_2100617
_publ_section_title
;
\p-Bond cooperativity and anticooperativity effects in
resonance-assisted hydrogen bonds (RAHBs)
;
_journal_coeditor_code           DE5027
_journal_date_accepted           2006-06-01
_journal_date_recd_electronic    2006-02-08
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              850
_journal_page_last               863
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106020933
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C14 H13 H Cl N O6'
_chemical_formula_sum            'C14 H14 Cl N O6'
_chemical_formula_weight         327.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.9230(10)
_cell_angle_beta                 83.543(2)
_cell_angle_gamma                71.815(2)
_cell_formula_units_Z            2
_cell_length_a                   5.68490(10)
_cell_length_b                   9.0280(2)
_cell_length_c                   14.8742(4)
_cell_measurement_reflns_used    6530
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.4
_cell_volume                     699.89(3)
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa CCd server software (Nonius, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14589
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         1.4
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0241P)^2^+0.3930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                3680
_reflns_number_total             4119
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            de5027.cif
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_formula_sum        'C14 H13 H Cl N O6'
_cod_database_code               2100617