4-Nitrobenzoic acid 2-[4-(hydroxy-dimethyl-silanyl)-1-methyl-3-methylene-4- phenyl-cyclohexyloxy]-ethyl ester
Gelbrich, Thomas; Peron, G.; Hursthouse, Michael B.; Kilburn, Jeremy D.; Crystal Structure Report Archive  (2000) 534–; doi:

data_1519270
_publ_section_title
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 4-Nitrobenzoic acid
 2-[4-(hydroxy-dimethyl-silanyl)-1-methyl-3-methylene-4-
 phenyl-cyclohexyloxy]-ethyl ester
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              534
_journal_year                    2000
_chemical_formula_sum            'C25 H31 N O6 Si'
_chemical_formula_weight         469.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.3760(17)
_cell_angle_beta                 91.5070(15)
_cell_angle_gamma                90.616(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9022(3)
_cell_length_b                   10.6116(4)
_cell_length_c                   15.3911(8)
_cell_measurement_reflns_used    12650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.91
_cell_volume                     1249.58(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0080(13)
_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   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0011P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                1679
_reflns_number_total             4205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-534.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Gelbrich, Thomas and Peron, G. and Hursthouse, Michael B. and 
Kilburn, Jeremy D. (2000) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/534)

More at:
http://ecrystals.chem.soton.ac.uk/534/
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519270