Assembling Discrete D4R Zeolite SBUs through Noncovalent Interactions. 3.(1) Mediation by Butanols and 1,2-Bis(dimethylamino)ethane
Ramaswamy Murugavel; Subramaniam Kuppuswamy; Nayanmoni Gogoi; Alexander Steiner; Inorganic Chemistry 49 (2010) 2153–2162; doi:10.1021/ic901932r

data_4314954
_publ_section_title
;
 Assembling Discrete D4R Zeolite SBUs through Noncovalent Interactions.
 3.(1) Mediation by Butanols and 1,2-Bis(dimethylamino)ethane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2153
_journal_page_last               2162
_journal_paper_doi               10.1021/ic901932r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C70 H121 N2 O24 P5 Zn3'
_chemical_formula_sum            'C70 H121 N2 O24 P5 Zn3'
_chemical_formula_weight         1725.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.724(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0119(13)
_cell_length_b                   25.1888(18)
_cell_length_c                   19.3179(7)
_cell_measurement_temperature    150(2)
_cell_volume                     8663.1(9)
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Xcalibur CCD diffractometer'
_diffrn_measurement_method       \w
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36256
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_correction_T_min  0.7306
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         11175
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+31.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                7469
_reflns_number_total             11175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901932r_si_001_4.cif
_cod_data_source_block           newrm165
_cod_database_code               4314954