Acidic medium synthesis of zeolites – an avenue to control the structure-directing power of the organic template
Fu, Guangying; Dib, Eddy; Lang, Qiaolin; Zhao, Haonuan; Wang, Songxia; Ding, Ruiqin; Yang, Xiaobo; Valtchev, Valentin; Dalton Transactions  (2022) –; doi:10.1039/D2DT01554D

data_7710693
_publ_section_title
;
 Acidic medium synthesis of zeolites -- an avenue to control the
 structure-directing power of the organic template
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01554D
_journal_year                    2022
_chemical_formula_sum            'C48 H104 N32 O272 Si136'
_chemical_formula_weight         9301.01
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2022-06-15T18:31
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2022-06-16 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.39366(19)
_cell_length_b                   19.39366
_cell_length_c                   19.39366
_cell_measurement_temperature    300
_cell_volume                     7294.23(7)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  Bragg-Brentano
_diffrn_radiation_polarisn_ratio 0.502(7)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           K\a~1,2~
_diffrn_source_target            Cu
_diffrn_source_type              'Cu K/a'
_exptl_crystal_density_diffrn    2.1174
_pd_block_id
2022-06-15T18:31|20220615WholeCellFuModel|YangXiaobo|RigakuSmartLab
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        5.00000
_pd_phase_name                   MTN-HMTA
_pd_proc_2theta_range_inc        0.01000
_pd_proc_2theta_range_max        119.99927
_pd_proc_2theta_range_min        4.99927
_pd_proc_info_datetime           2022-06-15T18:31
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 17 terms:
    77.20(12), -58.78(20), 18.76(19), -5.51(18), 1.69(18), 2.12(17), 
    1.64(17), -2.91(17), -2.96(17), 3.85(16), -4.19(16), 5.12(15), 
    -1.66(15), -1.54(14), 0.50(14), -1.61(12), 0.59(12), 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    17.4(13), -13.1(10), 5.80(16), 0.0(6), -0.00(24), 0.0132(4), 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    0.54(21), 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    6.2(4)e2, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.05112
_pd_proc_ls_prof_wR_expected     0.08500
_pd_proc_ls_prof_wR_factor       0.06862
_pd_proc_number_of_points        11501
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.809
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_R_Fsqd_factor         0.00000
_refine_ls_shift/su_max          0.1285
_refine_ls_wR_factor_obs         0.06862
_reflns_d_resolution_high        0.941
_reflns_d_resolution_low         13.713
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_total             18389
_cod_data_source_file            d2dt01554d2.cif
_cod_data_source_block           20220615WholeCell
_cod_database_code               7710693
_refine_ls_r_f_factor            0.00000
_gsas_proc_ls_prof_r_b_factor    0.05541
_gsas_proc_ls_prof_wr_b_factor   0.07341