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_7234081
_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            'C48 H51 N9 O6'
_chemical_formula_weight         849.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 98.502(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4651(11)
_cell_length_b                   14.1037(12)
_cell_length_c                   24.879(2)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.20
_cell_volume                     4325.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Olex2 (Dolomanov, 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0349
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            77837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.131
_diffrn_reflns_theta_min         1.655
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         12704
_refine_ls_number_restraints     774
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+1.1770P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9981
_reflns_number_total             12704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-1537.cif
_cod_data_source_block           mm169
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7234081
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2012-9
_shelx_res_checksum              4259