[[Ge7O13(OH)2F3]^3-^.Cl^-^.2[Ni(dien)2]^2+^: The First Chainlike Germanate Templated by a Transition Metal Complex
Hong-Xia Zhang; Jie Zhang; Shou-Tian Zheng; Guo-Yu Yang; Inorganic Chemistry 42 (2003) 6595–6597; doi:10.1021/ic034645m

data_4312338
_publ_contact_author_address
;
   Coordination and Hydrothermal Chemistry Group,
   State Key Laboratory of the Structural Chemistry,
   Fujian Institute of Research on the Structure of Matter,
   Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
;
_publ_contact_author_email       ygy@ms.fjirsm.ac.cn
_publ_contact_author_fax         86-591-3710051
_publ_contact_author_name        'Dr. Guo-Yu Yang'
_publ_section_title
;
 [[Ge7O13(OH)2F3]^3-^.Cl^-^.2[Ni(dien)2]^2+^: The First Chainlike
 Germanate Templated by a Transition Metal Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6595
_journal_page_last               6597
_journal_paper_doi               10.1021/ic034645m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C16 H54 Cl F3 Ge7 N12 Ni2 O15'
_chemical_formula_weight         1372.71
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8904(2)
_cell_length_b                   17.4374(3)
_cell_length_c                   13.2110(3)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.17
_cell_volume                     2007.97(7)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6034
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    6.232
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+10.1106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                2907
_reflns_number_total             3488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034645msi20030821_081452.cif
_cod_data_source_block           '[Ge7O13(OH)2F3]^3-^.Cl^-^.2[Ni(dien)2]^2+^'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312338
_refine_ls_r_factor_ref          0.0506