(Chloromethyl)trimethylsilane at 160K
Fraser, Stewart; Parsons, Simon; Acta Crystallographica Section E 60 (2004) o564–o565; doi:10.1107/S1600536804005276

data_2203530
_publ_section_title
;
 (Chloromethyl)trimethylsilane at 160K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o564
_journal_page_last               o565
_journal_paper_doi               10.1107/S1600536804005276
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C4 H11 Cl1 Si1'
_chemical_formula_moiety         'C4 H11 Cl1 Si1'
_chemical_formula_sum            'C4 H11 Cl Si'
_chemical_formula_weight         122.67
_chemical_melting_point          182.8
_chemical_name_systematic
;
(Chloromethyl)trimethylsilane
;
_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     Patterson
_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                   13.8776(13)
_cell_length_b                   6.3855(9)
_cell_length_c                   8.4000(10)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    160
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     744.37(15)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990)'
_computing_molecular_graphics
'CAMERON (Watkin et al., 1996) and XP (Sheldrick, 1997)'
_computing_publication_material
;
CRYSTALS, EnCIFer (CCDC, 2003) and PLATON (Spek, 2003) used within WinGX
(Farrugia, 1999)
;
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1996)'
_diffrn_ambient_temperature      160
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Stoe STADI-4 diffractometer equipped with an Oxford Cryosystems
low-temperature device (Cosier & Glazer, 1986)
;
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3768
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
Azimuthal absorption correction (North et al., 1968)
applied using XPREP (Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.39
_exptl_crystal_size_rad          0.39
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'Flack (1983), 602 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.17(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1305
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(F*)+(0.0706P)^2^+0.41P] where P=0.333*max(Fo^2^,0) +
(1-0.333)Fc^2^ (SHELXL97; Sheldrick, 1997)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.115
_refine_ls_wR_factor_gt          0.112
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                1186
_reflns_number_total             1306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6200.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 
;
_cod_original_formula_sum        'C4 H11 Cl1 Si1'
_cod_database_code               2203530
_cod_database_fobs_code          2203530