10-[1,1-Dichloro-4-(trimethylsilyl)but-1-en-3-yn-2-yl]-10<i>H</i>-phenothiazine
Umezono, Satoru; Okuno, Tsunehisa; IUCrData 3 (2018) x180232–; doi:10.1107/S2414314618002328

data_1548932
_publ_section_title
;
 10-[1,1-Dichloro-4-(trimethylsilyl)but-1-en-3-yn-2-yl]-10<i>H</i>-phenothiazine
;
_journal_coeditor_code           FF4024
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x180232
_journal_paper_doi               10.1107/S2414314618002328
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C19 H17 Cl2 N S Si'
_chemical_formula_moiety         'C19 H17 Cl2 N S Si'
_chemical_formula_sum            'C19 H17 Cl2 N S Si'
_chemical_formula_weight         390.40
_chemical_name_systematic
;
10-[1,1-Dichloro-4-(trimethylsilyl)but-1-en-3-yn-2-yl]-10<i>H</i>-phenothiazine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.029(2)
_cell_angle_beta                 115.480(5)
_cell_angle_gamma                90.3532(15)
_cell_formula_units_Z            2
_cell_length_a                   10.073(3)
_cell_length_b                   10.370(3)
_cell_length_c                   10.547(3)
_cell_measurement_reflns_used    3280
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.11
_cell_measurement_theta_min      2.05
_cell_volume                     951.7(5)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
<i>OPTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL2013 (Gruene <i>et al.</i>,  2014)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6593
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.052
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Rigaku, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             404.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.6180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                2802
_reflns_number_total             3294
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ff4024sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        951.8(4)
_cod_database_code               1548932
_cod_database_fobs_code          1548932