Conformational Analysis with Both Experimental and Computational Data for Both Gaseous and Crystalline Phases: Unexpected Interactions inN-Methyldichloroacetamide
Hinchley, Sarah L.; Robertson, Heather E.; McLachlan, Lorna J.; Morrison, Carole A.; Rankin, David W. H.; Simpson, Stephen J.; Thomas, Emrys W.; The Journal of Physical Chemistry A 108 (2004) 185–; doi:10.1021/jp036478h

data_1506814
_publ_section_title
;
 Conformational Analysis with Both Experimental and Computational Data for
 Both Gaseous and Crystalline Phases:&#x00A0; Unexpected Interactions
 inN-Methyldichloroacetamide
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry A'
_journal_page_first              185
_journal_paper_doi               10.1021/jp036478h
_journal_volume                  108
_journal_year                    2004
_chemical_formula_sum            'C3 H5 Cl2 N O'
_chemical_formula_weight         141.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4889(9)
_cell_length_b                   8.3221(6)
_cell_length_c                   7.7180(5)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      12.30
_cell_measurement_theta_min      5.71
_cell_volume                     609.47(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w 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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1067
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.40
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.8877
_exptl_absorpt_correction_T_min  0.8279
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.1331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0881
_refine_ls_wR_factor_obs         0.0820
_reflns_number_observed          611
_reflns_number_total             745
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jp036478hsi20030820_115045.cif
_cod_data_source_block           N-methyldichloroacetamide
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.1331P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.1331P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1506814