#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:24:46 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180337 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/06/7200699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7200699
loop_
_publ_author_name
'Podsiadło, Marcin'
'Katrusiak, Andrzej'
_publ_section_title
;
 Electrostatic matching in phase IV of chloroiodomethane: a new
 aggregation pattern in the isostructural classes of dihalomethanes
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1391
_journal_paper_doi               10.1039/b820422e
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C H2 Cl I'
_chemical_formula_sum            'C H2 Cl I'
_chemical_formula_weight         176.38
_chemical_melting_point          245
_chemical_name_common            chloroiodomethane
_chemical_name_systematic
;
chloroiodomethane
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9666(16)
_cell_length_b                   4.8702(10)
_cell_length_c                   21.351(4)
_cell_measurement_reflns_used    2993
_cell_measurement_temperature    180.0(1)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      3.82
_cell_volume                     828.4(3)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       ω-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  0.1567
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5630
_diffrn_reflns_theta_full        29.37
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.132
_exptl_absorpt_correction_T_max  0.20
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Correction for absorption was made using XEMP (SHELXTL,
Sheldrick (1990)).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.213
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(8)
_refine_ls_extinction_coef       0.0192(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0544
_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/[σ²(Fo²)+(0.0797P)²+1.2034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                1802
_reflns_number_total             2054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820422e.txt
_cod_data_source_block           cim_phaseIV
_cod_database_code               7200699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.62092(11) 0.4482(2) 0.36835(3) 0.0612(3) Uani 1 1 d . . .
Cl1 Cl 0.7054(3) 0.7656(6) 0.49945(13) 0.0491(6) Uani 1 1 d . . .
C1 C 0.7805(18) 0.505(2) 0.4478(5) 0.049(3) Uani 1 1 d . . .
H11 H 0.7889 0.3331 0.4706 0.058 Uiso 1 1 calc R . .
H12 H 0.8922 0.5537 0.4335 0.058 Uiso 1 1 calc R . .
I2 I 0.91231(11) 0.47622(16) 0.22362(4) 0.0510(3) Uani 1 1 d . . .
Cl2 Cl 1.0054(3) 0.7600(5) 0.08954(12) 0.0465(6) Uani 1 1 d . . .
C2 C 1.0690(15) 0.500(2) 0.1444(8) 0.049(3) Uani 1 1 d . . .
H21 H 1.1828 0.5376 0.1580 0.059 Uiso 1 1 calc R . .
H22 H 1.0692 0.3231 0.1234 0.059 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0548(4) 0.0868(7) 0.0420(4) -0.0001(5) -0.0059(3) -0.0108(4)
Cl1 0.0556(13) 0.0442(13) 0.0474(12) -0.0050(11) -0.0018(11) 0.0026(11)
C1 0.057(6) 0.052(6) 0.037(5) 0.004(4) -0.005(5) 0.010(5)
I2 0.0565(4) 0.0578(4) 0.0389(4) 0.0078(4) 0.0003(3) -0.0029(3)
Cl2 0.0557(13) 0.0425(11) 0.0414(11) 0.0047(10) 0.0020(10) -0.0017(11)
C2 0.039(5) 0.033(5) 0.074(8) 0.011(5) 0.017(6) 0.003(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C1 I1 112.5(6) . . ?
Cl1 C1 H11 109.1 . . ?
I1 C1 H11 109.1 . . ?
Cl1 C1 H12 109.1 . . ?
I1 C1 H12 109.1 . . ?
H11 C1 H12 107.8 . . ?
Cl2 C2 I2 113.3(5) . . ?
Cl2 C2 H21 108.9 . . ?
I2 C2 H21 108.9 . . ?
Cl2 C2 H22 108.9 . . ?
I2 C2 H22 108.9 . . ?
H21 C2 H22 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1 2.139(12) . ?
Cl1 C1 1.784(12) . ?
C1 H11 0.9700 . ?
C1 H12 0.9700 . ?
I2 C2 2.104(13) . ?
Cl2 C2 1.799(13) . ?
C2 H21 0.9700 . ?
C2 H22 0.9700 . ?
