Structure of 1-ethyl-3-(heptamethyltrisiloxan-3-yl)pyrroline hydrochloride, C~13~H~32~NO~2~Si~3~^+^.Cl^{-^}
Ramm, M.; Schmaucks, G.; Rudert, R.; Schulz, B.; Acta Crystallographica Section C 49 (1993) 2145–2147; doi:10.1107/S0108270193005621

data_2001176
_publ_section_title
;
 Structure of 1-ethyl-3-(heptamethyltrisiloxan-3-yl)pyrroline
 hydrochloride, C~13~H~32~NO~2~Si~3~^+^.Cl^{-^}
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2145
_journal_page_last               2147
_journal_paper_doi               10.1107/S0108270193005621
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C13 H32 Cl1 N1 O2 S13'
_chemical_formula_sum            'C13 H32 Cl N O2 Si3'
_chemical_formula_weight         354.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'Enraf-Nonius SDP-Plus (Frenz, 1982)'
_cell_angle_alpha                90.
_cell_angle_beta                 92.16(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.794(5)
_cell_length_b                   10.002(3)
_cell_length_c                   12.502(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      11
_cell_volume                     2223.5(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3081
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        '-33% over 41.6 h'
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.0578
_exptl_crystal_description       Plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.187
_refine_ls_goodness_of_fit_obs   2.927
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1675
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          2328
_reflns_number_total             2919
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            se1021.cif
_cod_data_source_block           se1021_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2223.5(5)
_cod_original_formula_sum        'C13 H32 Cl1 N1 O2 Si3'
_cod_database_code               2001176