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_7208386
_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            'C10.62 H32.32 Ge7 N5.31 O17'
_chemical_formula_weight         1014.63
_chemical_name_common            SU-71
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b 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            8
_cell_length_a                   17.445(4)
_cell_length_b                   13.883(3)
_cell_length_c                   24.348(5)
_cell_measurement_temperature    100(2)
_cell_volume                     5897(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90770
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72545
_diffrn_reflns_theta_full        33.42
_diffrn_reflns_theta_max         33.42
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    13.380
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5567
_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    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3812
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.525
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.00075(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+107.1202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                4813
_reflns_number_total             5182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25665g.txt
_cod_data_source_block           SU-71
_cod_database_code               7208386