C22H44Si4Zr
Bochmann, Manfred; Mazid, Muhammed A.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1993) 1187–; doi:

data_1519129
_publ_section_title
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 C22H44Si4Zr
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1187
_journal_year                    1993
_chemical_formula_moiety         'C22 H44 Si4 Zr'
_chemical_formula_sum            'C22 H44 Si4 Zr'
_chemical_formula_weight         512.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.075(6)
_cell_length_b                   15.420(2)
_cell_length_c                   15.571(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2860.7(17)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
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SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.85
_diffrn_measured_fraction_theta_max 0.85
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.2916
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13237
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       unk
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.002(0)
_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_all   0.487
_refine_ls_goodness_of_fit_ref   0.530
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.494
_refine_ls_restrained_S_obs      0.530
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
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calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1967
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                2163
_reflns_number_total             7124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1187.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Bochmann, Manfred and Mazid, Muhammed A. and Hursthouse, Michael B. (1993) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1187)

http://ecrystals.chem.soton.ac.uk/1187/
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_cod_original_cell_volume        2860.8(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1519129