Compression of Intermolecular Interactions in CS2Crystal
Dziubek, Kamil F.; Katrusiak, Andrzej; The Journal of Physical Chemistry B 108 (2004) 19089–; doi:10.1021/jp0458250

data_1506829
_publ_section_title
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 Compression of Intermolecular Interactions in CS2Crystal
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_journal_issue                   50
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              19089
_journal_paper_doi               10.1021/jp0458250
_journal_volume                  108
_journal_year                    2004
_chemical_formula_moiety         'C S2'
_chemical_formula_sum            'C S2'
_chemical_formula_weight         76.13
_chemical_melting_point          161.7
_chemical_name_systematic
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carbon disulfide
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0381(34)
_cell_length_b                   5.3510(12)
_cell_length_c                   8.3590(56)
_cell_measurement_pressure       '1.80(5) GPa'
_cell_measurement_reflns_used    1068
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      6
_cell_volume                     270.1(2)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_pressure         '1.80(5) GPa'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.552
_diffrn_measured_fraction_theta_max 0.552
_diffrn_measurement_device_type  'Kuma KM4CCD \k geometry'
_diffrn_measurement_method       '\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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1093
_diffrn_reflns_theta_full        29.47
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         5.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   'DAC/gasket absorption'
_exptl_crystal_colour            colorlesss
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+0.0333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                97
_reflns_number_total             116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0458250si20040915_071602.cif
_cod_data_source_block           CS2_at_1.8GPa
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_cell_volume        270.08(20)
_cod_database_code               1506829