Neutron and X-ray Diffraction, Inelastic Neutron Scattering, and Solid-State13C NMR Investigations of Polymorphicp-Chlorophenylformamide: Absence of Proton Transfer along the Intermolecular N‒H⋯O Hydrogen Bond
Tam, Cheok N.; Cowan, John A.; Schultz, Arthur J.; Young, Jr., Victor G.; Trouw, Frans R.; Sykes, Andrew G.; The Journal of Physical Chemistry B 107 (2003) 7601–7606; doi:10.1021/jp034271i

data_1507219
_publ_section_title
;
 Neutron and X-ray Diffraction, Inelastic Neutron Scattering, and
 Solid-State13C NMR Investigations of
 Polymorphicp-Chlorophenylformamide: Absence of Proton Transfer
 along the Intermolecular N--H&#x22EF;O Hydrogen Bond
;
_journal_issue                   31
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              7601
_journal_page_last               7606
_journal_paper_doi               10.1021/jp034271i
_journal_volume                  107
_journal_year                    2003
_chemical_formula_sum            'C7 H6 Cl N O'
_chemical_formula_weight         155.58
_chemical_name_common            p-ClC6H4NHCHO
_chemical_name_systematic        ?
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           GSAS
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0873(10)
_cell_length_b                   9.571(3)
_cell_length_c                   12.076(4)
_cell_measurement_reflns_used    1083
_cell_measurement_temperature    20(2)
_cell_volume                     703.6(3)
_computing_structure_refinement  'GSAS ( Von Dreele and Larson,  2001)'
_diffrn_ambient_temperature      20(2)
_diffrn_measurement_device_type  'SCD, Single Crystal Diffractometer'
_diffrn_measurement_method       'Time of Flight Laue Diffraction'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.7 - 4.0'
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -26
_diffrn_standards_number         none
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent and 
it is calculated as:
mu(lambda) = 1.14 + ( 0.79 * lambda ) [cm-1].
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          6
_exptl_crystal_size_mid          4
_exptl_crystal_size_min          0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.090
_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^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.096
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            jp034271isi20030131_052152.cif
_cod_data_source_block           clph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (48 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        683.9(3)
_cod_database_code               1507219