A family of germanates constructed from Ge7clusters co-templated by metal complexes and organic/inorganic species
Ren, Xiaoyan; Pan, Qinhe; Liu, Jiancong; Li, Yi; Wang, Fuxiang; Li, Jiyang; Xu, Yan; Li, Li; CrystEngComm 16 (2014) 9545–; doi:10.1039/C4CE00671B

data_7217798
_publ_section_title
;
 A family of germanates constructed from Ge7clusters co-templated by metal
 complexes and organic/inorganic species
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              9545
_journal_paper_doi               10.1039/C4CE00671B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '[Ni(C3N2H11)3] [Ge7O14F2(OC2NH7)] (H2O)0.5'
_chemical_formula_sum            'C11 H38 F2 Ge7 N7 Ni O15.5'
_chemical_formula_weight         1121.32
_chemical_name_systematic
; 
 ? 
;
_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                 96.992(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.829(3)
_cell_length_b                   16.632(5)
_cell_length_c                   20.933(6)
_cell_measurement_reflns_used    17507
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      1.57
_cell_volume                     3051.0(16)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXP-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17507
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    7.489
_exptl_absorpt_correction_T_max  0.2561
_exptl_absorpt_correction_T_min  0.1536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6206
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                3637
_reflns_number_total             6206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00671b2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7217797--7217800.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C11 H38 F2 Ge7 N7 Ni O15.50'
_cod_database_code               7217798