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_4314953
_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         'C62 H108 N2 O24 P4 Zn4'
_chemical_formula_sum            'C62 H108 N2 O24 P4 Zn4'
_chemical_formula_weight         1650.86
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 110.599(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5514(11)
_cell_length_b                   14.9202(7)
_cell_length_c                   27.3878(11)
_cell_measurement_temperature    150(2)
_cell_volume                     8243.5(7)
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21331
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+16.0708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                5538
_reflns_number_total             7201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901932r_si_001_3.cif
_cod_data_source_block           newrm156
_cod_database_code               4314953