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_7217797
_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 (C4H14N3)2]2 Cl [Ge7O13(OH)2F3)]'
_chemical_formula_sum            'C16 H54 Cl F3 Ge7 N12 Ni2 O15'
_chemical_formula_weight         1372.71
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-20 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.292(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8785(7)
_cell_length_b                   17.4501(14)
_cell_length_c                   13.1922(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2004.3(3)
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11746
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    6.244
_exptl_absorpt_correction_T_max  0.7883
_exptl_absorpt_correction_T_min  0.5579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                2416
_reflns_number_total             4088
_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      P2/n
_cod_database_code               7217797