Three low-dimensional open-germanates based on the 44 net
Inge, A. Ken; Sun, Junliang; Moraga, Francisca; Guo, Bing; Zou, Xiaodong; CrystEngComm 14 (2012) 5465–; doi:10.1039/c2ce25665g

data_7208388
_publ_section_title
;
 Three low-dimensional open-germanates based on the 44 net
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5465
_journal_paper_doi               10.1039/c2ce25665g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C46.56 H154.45 Ge35.26 N23.28 O88.56'
_chemical_formula_weight         5034.09
_chemical_name_common            SU-73
_chemical_name_systematic
;
?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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            4
_cell_length_a                   54.371(11)
_cell_length_b                   8.8600(18)
_cell_length_c                   31.224(6)
_cell_measurement_temperature    100(2)
_cell_volume                     15041(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90770
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            180891
_diffrn_reflns_theta_full        33.48
_diffrn_reflns_theta_max         33.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    13.274
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Shape and scale corrections using equivalent reflections.
Shape function based on spherical harmonics.
Highest even and odd order for spherical harmonics: 8 and 1
Point group: 222
Friedel opposites are not equivalent.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             9177
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         2.878
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         14057
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                10647
_reflns_number_total             14057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25665g.txt
_cod_data_source_block           SU-72
_cod_database_code               7208388