<i>trans</i>-1,3-Diethoxy-5,5-dimethyl-1,3-diphospha-5-silacyclohexane-1,3-dione
Jones, Peter G.; Weinkauf, Andreas; Acta Crystallographica Section C 54 (1998) 1449–1451; doi:10.1107/S0108270198006337

data_2007700
_publ_section_title
<i>trans</i>-1,3-Diethoxy-5,5-dimethyl-1,3-diphospha-5-silacyclohexane-1,3-dione
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1449
_journal_page_last               1451
_journal_paper_doi               10.1107/S0108270198006337
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C9 H22 O4 P2 Si'
_chemical_formula_sum            'C9 H22 O4 P2 Si'
_chemical_formula_weight         284.30
_chemical_name_systematic
;
 trans-1,3-Diethoxy-5,5-dimethyl-1,3-diphospha-5-silacyclohexane-1,3-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                100.61(2)
_cell_angle_beta                 103.52(2)
_cell_angle_gamma                117.69(2)
_cell_formula_units_Z            4
_cell_length_a                   11.017(3)
_cell_length_b                   11.511(3)
_cell_length_c                   14.292(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.0
_cell_volume                     1467.4(8)
_computing_cell_refinement       'P3 Software'
_computing_data_collection
'P3 Software (Nicolet Instrument Corporation, 1987)'
_computing_data_reduction        'XDISK in P3 Software'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       2\q/\w
_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  0.013
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6266
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0432P)^2^+1.0860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.089
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          4481
_reflns_number_total             5147
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bm1247.cif
_cod_data_source_block           basti
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0432P)^2^+1.0860P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0432P)^2^+1.0860P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1467.4(6)
_cod_database_code               2007700