A non-mathematical introduction to the superspace description of modulated structures
Wagner, Trixie; Schönleber, Andreas; Acta Crystallographica Section B 65 (2009) 249–268; doi:10.1107/S0108768109015614

data_2104352
_publ_section_title
;
 A non-mathematical introduction to the superspace description of
 modulated structures
;
_journal_coeditor_code           BK5084
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              249
_journal_page_last               268
_journal_paper_doi               10.1107/S0108768109015614
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'C19 H27 N O3 Si'
_chemical_formula_weight         345.5
_chemical_name_systematic
;
(6R,7aS)-6-(tert-Butyl-dimethyl-silanyloxy)-1-hydroxy-2-phenyl-5,6,7,7a-
tetrahydro-pyrrolizin-3-one
;
_space_group_ssg_name            P21(\a0\g)0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 90.739(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.425(2)
_cell_length_b                   6.522(2)
_cell_length_c                   22.716(6)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      2.88
_cell_modulation_dimension       1
_cell_volume                     951.8(5)
_computing_cell_refinement       'Saint V7.36A (Bruker AXS, 2006)'
_computing_data_collection       'SMART V5.630 (Bruker AXS, 2003)'
_computing_data_reduction        'Saint V7.36A (Bruker AXS, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'Jana2006 (Petricek et al., 2006)'
_computing_structure_refinement  'Jana2006 (Petricek et al., 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9764
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_index_m_1_max 4
_diffrn_reflns_limit_index_m_1_min -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52466
_diffrn_reflns_theta_full        66.56
_diffrn_reflns_theta_max         66.8
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2052
_exptl_crystal_description       platelet
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     1396
_refine_ls_number_reflns         28265
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.0082
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                24813
_reflns_number_total             28265
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bk5084.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C19 H27 N1 O3 Si1'
_cod_database_code               2104352
_cod_database_fobs_code          2104352