Crystal structure of hexakis(dimethyl-μ-oxosilane)dibromozirconium (IV) bis(nonabromodizirconate(IV)), [Zr{(CH~3~)~2~SiO}~6~Br~2~][Zr~2~Br~9~] ~2~
Ernst, Richard D.; Glöckner, Andreas; Arif, Atta M.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 333–334; doi:

data_8102167
_publ_section_title
;
Crystal structure of hexakis(dimethyl-\m-oxosilane)dibromozirconium
(IV) bis(nonabromodizirconate(IV)), [Zr{(CH~3~)~2~SiO}~6~Br~2~][Zr~2~Br~9~]
~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              333
_journal_page_last               334
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C12 H36 Br2 O6 Si6 Zr,2(Zr2 Br9)'
_chemical_formula_structural     '[Zr<(CH3)2SiO>6Br2][Zr2Br9]2'
_chemical_formula_sum            'C12 H36 Br20 O6 Si6 Zr5'
_chemical_formula_weight         2499.25
_chemical_name_systematic
; 
dimethyl-\m-oxosilane-dibromo-zirconium(IV) di(nonabromozirconate(IV)), 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6453(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8087(2)
_cell_length_b                   22.7606(4)
_cell_length_c                   13.6501(2)
_cell_measurement_reflns_used    10040
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     3020.32(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi/omega
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13614
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    14.208
_exptl_absorpt_correction_T_max  0.3961
_exptl_absorpt_correction_T_min  0.1002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+2.7722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                5273
_reflns_number_total             7177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2071.cff
_cod_data_source_block           rde142
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102167