Tetraisopropyl 2-[(bromo)(chloro)(methyl)stannyl]-1,1-ethanediphosphonate at 153 K
Freitag, Stefanie; Herbst-Irmer, Regine; Richter, Frank U.; Weichmann, Horst; Acta Crystallographica Section C 50 (1994) 1588–1590; doi:10.1107/S0108270194004105

data_2010124
_publ_section_title
;
 Tetraisopropyl
 2-[(bromo)(chloro)(methyl)stannyl]-1,1-ethanediphosphonate at 153 K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1588
_journal_page_last               1590
_journal_paper_doi               10.1107/S0108270194004105
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H34 Br Cl O6 P2 Sn'
_chemical_formula_weight         606.41
_chemical_name_systematic
'tetraisopropyl (bromo)(chloro)(methyl)stannylmethylmethanediphosphonate'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5640(10)
_cell_length_b                   16.812(2)
_cell_length_c                   22.887(2)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     5010.6(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Stoe-Siemens AED2'
_diffrn_measurement_method       'profile data from 2\q/\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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6586
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.873
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .920
_refine_diff_density_min         -.747
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5634
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w=1/[s^2^(F~o~^2^)+(0.0276P)^2^ +20.6362P]
where P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0804
_refine_ls_wR_factor_obs         0.0705
_reflns_number_observed          4772
_reflns_number_total             5646
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1099.cif
_cod_data_source_block           julius
_cod_original_cell_volume        5010.6(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010124