Isostructural relations in dihalomethanes and disproportionation of bromoiodomethane
Podsiadło, Marcin; Katrusiak, Andrzej; CrystEngComm 10 (2008) 1436–; doi:10.1039/b805065a

data_7202133
_publ_section_title
;
 Isostructural relations in dihalomethanes and disproportionation of
 bromoiodomethane
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1436
_journal_paper_doi               10.1039/b805065a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C1 H2 Br1 I1'
_chemical_formula_sum            'C H2 Br I'
_chemical_formula_weight         220.84
_chemical_melting_point          274
_chemical_name_common            bromoiodomethane
_chemical_name_systematic
;
bromoiodomethane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.817(3)
_cell_length_b                   4.5223(9)
_cell_length_c                   15.757(3)
_cell_measurement_reflns_used    2420
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      2.84
_cell_volume                     831.4(4)
_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 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'KM-4 CCD'
_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  0.2106
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3568
_diffrn_reflns_theta_full        29.68
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.072
_exptl_absorpt_correction_T_max  0.05
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Correction for absorption was made using XEMP (SHELXTL,
Sheldrick (1990)).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.469
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1069
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0282P)^2^+20.0717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                975
_reflns_number_total             1069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805065a.txt
_cod_data_source_block           bjm_100K
_cod_original_cell_volume        831.4(3)
_cod_original_sg_symbol_H-M      'C 2 / c'
_cod_database_code               7202133