Crystal structure of 3,5-bis(phtalimidomethyl)benzene-tert-butyldimethylsilyl ether, C~30~H~30~N~2~O~5~Si
Domínguez, Z.; Jancik, V.; Leyva, M. A.; Salas-Reyes, M.; Guzmán-Márquez, V.; Hernández, J.; Bagatella-Flores, N.; Ramos, R.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 146–148; doi:

data_8102107
_publ_section_title
;
Crystal structure of 3,5-bis(phtalimidomethyl)benzene-tert-butyldimethylsilyl 
ether, C~30~H~30~N~2~O~5~Si
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              146
_journal_page_last               148
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C30 H30 N2 O5 Si'
_chemical_formula_structural     C30H30N2O5Si
_chemical_formula_sum            'C30 H30 N2 O5 Si'
_chemical_formula_weight         526.65
_chemical_name_systematic
;
3,5-bis(phtalimidomethyl)phenol-tert-butyldimethylsilyl ether
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIFRTF'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.757(5)
_cell_length_b                   11.097(2)
_cell_length_c                   22.569(5)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      1
_cell_volume                     5442(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'WinGx (Ferrugia Louis, 2000)'
_computing_molecular_graphics    'Diamond 2.1e(Crystalimpact, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick 1990)'
_diffrn_ambient_temperature      169(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       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  0.1352
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35032
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.65
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.7899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'c.f. r.h. blessing, ACA 51 (1995) 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     984
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.9444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                3882
_reflns_number_total             6423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1986.cff
_cod_data_source_block           zjv01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C12/c1
_cod_database_code               8102107