Intermolecular Bonding Features in Solid Iodine
Bertolotti, Federica; Shishkina, Anastasia V.; Forni, Alessandra; Gervasio, Giuliana; Stash, Adam I.; Tsirelson, Vladimir G.; Crystal Growth & Design 14 (2014) 3587–; doi:10.1021/cg5005159

data_4511285
_publ_section_title
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 Intermolecular Bonding Features in Solid Iodine
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_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3587
_journal_paper_doi               10.1021/cg5005159
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            I2
_chemical_formula_weight         126.90
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.15890(10)
_cell_length_b                   4.69150(10)
_cell_length_c                   9.80140(10)
_cell_measurement_temperature    100(2)
_cell_volume                     329.190(9)
_computing_cell_refinement       'Oxford CrysAlisPro'
_computing_data_collection       'Oxford CrysAlisPro'
_computing_data_reduction        'Oxford CrysAlisPro'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device       'Oxford Gemini Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0522
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            1531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         66.80
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    18.82
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23837
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
  P. Coppens, L. Leiserowitz, D. Rabinovich, Acta Cryst (1965),18,1035-1038
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_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    5.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.005003
_refine_ls_extinction_expression
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Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
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_refine_ls_extinction_method     'Becker-Coppens type 1 Gaussian   isotropic'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         1281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0135
_refine_ls_R_Fsqd_factor         0.0172
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w2 = 1/[s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0257
_reflns_number_gt                1281
_reflns_number_total             1531
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            cg5005159_si_002.cif
_cod_data_source_block           Iodine
_cod_depositor_comments
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Moving _atom_type_ tags into a loop.

Antanas Vaitkus,
2015-06-09

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum        I
_cod_original_formula_units_Z    8
_cod_original_formula_weight     126.90
_cod_database_code               4511285
_atom_site_anharm_details
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The atomic anharmonic pdf is approximated by a Gram-Charlier expansion
about the harmonic pdf, according to the expression :
 
      P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)
 
The coefficients Cijk and Dijkl are refined in the least squares procedure.
The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000.
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