SU-62: Synthesis and Structure Investigation of a Germanate with a Novel Three-Dimensional Net and Interconnected 10- and 14-Ring Channels
Inge, A. Ken; Peskov, Maxim V.; Sun, Junliang; Zou, Xiaodong; Crystal Growth & Design 12 (2012) 369–; doi:10.1021/cg201482n

data_4503013
_publ_section_title
;
 SU-62: Synthesis and Structure Investigation of a Germanate with a Novel
 Three-Dimensional Net and Interconnected 10- and 14-Ring Channels
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              369
_journal_paper_doi               10.1021/cg201482n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C16 H62 Ge20 N8 O50'
_chemical_formula_weight         2618.54
_chemical_name_common            SU-62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.297(3)
_cell_length_b                   53.580(11)
_cell_length_c                   14.422(3)
_cell_measurement_reflns_used    28261
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.11
_cell_measurement_theta_min      1.90
_cell_volume                     11820(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.613
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  MarDTB
_diffrn_measurement_method       'profile data'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90770
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32695
_diffrn_reflns_theta_full        32.95
_diffrn_reflns_theta_max         32.95
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%
;
;
_diffrn_standards_interval_count
;
;
_diffrn_standards_interval_time
;
;
_diffrn_standards_number
;
;
_exptl_absorpt_coefficient_mu    19.054
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square-prism
_exptl_crystal_F_000             10032
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0187P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                5101
_reflns_number_total             5275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201482n_si_008.cif
_cod_data_source_block           su62
_cod_original_cell_volume        11821(4)
_cod_database_code               4503013