#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000225
loop_
_publ_author_name
'Plevert, Jacques'
'Gentz, Travis M.'
'Groy, Thomas L.'
'O'Keeffe, Michael'
'Yaghi, Omar M.'
_publ_section_title
;
Layered structures constructed from new linkages of Ge7(O,OH,F)19 clusters
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'C9 H21 F3 Ge7 N3 O16'
_chemical_formula_weight         992.4
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.4460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9525(11)
_cell_length_b                   17.5476(12)
_cell_length_c                   19.0027(13)
_cell_measurement_reflns_used    5370
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.34
_cell_volume                     5015.9(6)
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω scan'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24474
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    8.375
_exptl_absorpt_correction_T_max  0.1353
_exptl_absorpt_correction_T_min  0.0557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       0.00005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+51.5578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4991
_reflns_number_total             5778
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C9.0 H21.0 F3.0 Ge7.0 N3.0 O16.0'
_cod_database_code               4000225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.74091(3) 0.66065(3) 0.27393(3) 0.00924(12) Uani 1 1 d . . .
Ge2 Ge 0.60454(3) 0.42190(3) 0.26374(3) 0.00940(12) Uani 1 1 d . . .
Ge3 Ge 0.72279(3) 0.53380(3) 0.38000(3) 0.01318(13) Uani 1 1 d . . .
Ge4 Ge 0.77175(3) 0.34505(3) 0.25729(3) 0.00987(12) Uani 1 1 d . . .
Ge5 Ge 0.88196(4) 0.46059(3) 0.37380(3) 0.01383(13) Uani 1 1 d . . .
Ge6 Ge 0.90781(3) 0.58141(3) 0.26594(3) 0.01164(13) Uani 1 1 d . . .
Ge7 Ge 0.72335(3) 0.50705(3) 0.18854(3) 0.00801(12) Uani 1 1 d . . .
O1 O 0.7699(2) 0.50211(19) 0.29770(18) 0.0099(7) Uani 1 1 d . . .
F2 F 0.6814(2) 0.51429(19) 0.08869(17) 0.0224(7) Uani 1 1 d . . .
O3 O 0.7610(2) 0.40607(19) 0.1831(2) 0.0133(7) Uani 1 1 d . . .
O4 O 0.8358(2) 0.5405(2) 0.1859(2) 0.0127(7) Uani 1 1 d . . .
O5 O 0.6863(2) 0.60778(19) 0.1950(2) 0.0120(7) Uani 1 1 d . . .
O6 O 0.7177(2) 0.6302(2) 0.3533(2) 0.0147(7) Uani 1 1 d . . .
O7 O 0.6260(2) 0.4770(2) 0.3449(2) 0.0182(8) Uani 1 1 d . . .
O8 O 0.6102(2) 0.47320(19) 0.1880(2) 0.0126(7) Uani 1 1 d . . .
F9 F 0.9754(2) 0.4299(2) 0.4524(2) 0.0341(9) Uani 1 1 d . . .
O10 O 0.8570(2) 0.6610(2) 0.2921(2) 0.0162(8) Uani 1 1 d . . .
O11 O 0.8622(2) 0.3681(2) 0.3360(2) 0.0179(8) Uani 1 1 d . . .
O12 O 0.8256(2) 0.4924(2) 0.4350(2) 0.0175(8) Uani 1 1 d . . .
O13 O 0.5000 0.3812(3) 0.2500 0.0174(11) Uani 1 2 d S . .
F14 F 0.6932(3) 0.5591(2) 0.4614(2) 0.0331(9) Uani 1 1 d . . .
O15 O 0.6743(2) 0.34201(19) 0.2812(2) 0.0159(8) Uani 1 1 d . . .
O16 O 1.0000 0.6214(3) 0.2500 0.0224(13) Uani 1 2 d S . .
O17 O 0.9513(2) 0.5196(2) 0.3414(2) 0.0186(8) Uani 1 1 d . . .
O18 O 0.7028(3) 0.75386(19) 0.2655(2) 0.0190(8) Uani 1 1 d . . .
N1 N 0.6494(4) 0.8981(3) 0.4208(3) 0.0313(12) Uani 1 1 d . . .
H1B H 0.6160 0.9260 0.3853 0.038 Uiso 1 1 calc R . .
H1C H 0.6918 0.9185 0.4564 0.038 Uiso 1 1 calc R . .
N2 N 0.4929(4) 0.6060(4) 0.4216(3) 0.0442(16) Uani 1 1 d . . .
H2C H 0.4924 0.5789 0.3837 0.053 Uiso 1 1 calc R . .
H2D H 0.4820 0.5851 0.4585 0.053 Uiso 1 1 calc R . .
C1 C 0.6336(4) 0.8143(4) 0.4207(3) 0.0242(13) Uani 1 1 d . . .
H1A H 0.6866 0.7876 0.4185 0.029 Uiso 1 1 calc R . .
C2 C 0.5554(4) 0.7938(4) 0.3521(3) 0.0246(13) Uani 1 1 d . . .
H2A H 0.5049 0.8255 0.3504 0.030 Uiso 1 1 calc R . .
H2B H 0.5707 0.8044 0.3077 0.030 Uiso 1 1 calc R . .
C3 C 0.5292(4) 0.7106(4) 0.3516(3) 0.0257(13) Uani 1 1 d . . .
H3A H 0.4758 0.7011 0.3096 0.031 Uiso 1 1 calc R . .
H3B H 0.5763 0.6787 0.3460 0.031 Uiso 1 1 calc R . .
C4 C 0.5130(4) 0.6902(4) 0.4231(4) 0.0275(13) Uani 1 1 d . . .
H4A H 0.4615 0.7188 0.4260 0.033 Uiso 1 1 calc R . .
C5 C 0.5932(5) 0.7080(4) 0.4919(4) 0.0304(14) Uani 1 1 d . . .
H5A H 0.6434 0.6770 0.4914 0.036 Uiso 1 1 calc R . .
H5B H 0.5795 0.6957 0.5367 0.036 Uiso 1 1 calc R . .
C6 C 0.6178(4) 0.7925(4) 0.4929(3) 0.0281(13) Uani 1 1 d . . .
H6A H 0.5700 0.8234 0.4988 0.034 Uiso 1 1 calc R . .
H6B H 0.6710 0.8025 0.5351 0.034 Uiso 1 1 calc R . .
N1' N 0.3635(4) 0.8757(3) 0.5641(3) 0.0401(15) Uani 1 1 d . . .
H1'C H 0.3784 0.8771 0.6119 0.048 Uiso 1 1 calc R . .
H1'D H 0.3915 0.9032 0.5417 0.048 Uiso 1 1 calc R . .
C1' C 0.2892(5) 0.8253(4) 0.5198(4) 0.0330(15) Uani 1 1 d . . .
H1'A H 0.2422 0.8570 0.4863 0.040 Uiso 1 1 calc R . .
C2' C 0.3222(5) 0.7702(4) 0.4734(4) 0.0352(16) Uani 1 1 d . . .
H2'A H 0.3708 0.7403 0.5060 0.042 Uiso 1 1 calc R . .
H2'B H 0.3447 0.7988 0.4398 0.042 Uiso 1 1 calc R . .
C3' C 0.2481(5) 0.7166(4) 0.4279(4) 0.0321(15) Uani 1 1 d . . .
H3'A H 0.2015 0.7457 0.3920 0.039 Uiso 1 1 calc R . .
H3'B H 0.2717 0.6804 0.4007 0.039 Uiso 1 1 calc R . .
O1W O 0.5071(4) 0.2473(3) 0.3670(4) 0.0634(18) Uani 1 1 d . . .
O2W O 0.5260(4) 0.4248(5) 0.4381(4) 0.079(2) Uani 1 1 d . . .
