Tuning the photonic properties of chiral nematic mesoporous organosilica with hydrogen-bonded liquid-crystalline assemblies
Michael Giese; Tim Krappitz; Ronald Y. Dong; Carl A. Michal; Wadood Y. Hamad; Brian O. Patrick; Mark J. MacLachlan; Journal of Materials Chemistry C 3 (2015) 1537–1545; doi:10.1039/C4TC02602K

data_7234080
_publ_section_title
;
 Tuning the photonic properties of chiral nematic mesoporous organosilica
 with hydrogen-bonded liquid-crystalline assemblies
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1537
_journal_page_last               1545
_journal_paper_doi               10.1039/C4TC02602K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C57 H63 N3 O6'
_chemical_formula_weight         886.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                70.045(4)
_cell_angle_beta                 76.206(5)
_cell_angle_gamma                88.942(5)
_cell_formula_units_Z            4
_cell_length_a                   11.3178(10)
_cell_length_b                   21.3745(18)
_cell_length_c                   21.9731(18)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.18
_cell_volume                     4840.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_min         1.884
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         17878
_refine_ls_number_restraints     2246
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+2.1772P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12415
_reflns_number_total             17878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-1537.cif
_cod_data_source_block           mm168
_cod_database_code               7234080
_shelxl_version_number           2012-9
_shelx_res_checksum              49407