#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/61/4086195.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_4086195
loop_
_publ_author_name
'Velian, Alexandra'
'Transue, Wesley J.'
'Cummins, Christopher C.'
_publ_section_title
;
 Synthesis, Characterization, and Thermolysis of
 Dibenzo-7-dimethylgermanorbornadiene
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4644
_journal_paper_doi               10.1021/acs.organomet.5b00529
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C16 H16 Ge'
_chemical_formula_weight         280.88
_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                 91.387(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.897(2)
_cell_length_b                   12.328(5)
_cell_length_c                   18.325(7)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.94
_cell_measurement_theta_min      2.22
_cell_volume                     1331.8(9)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38127
_diffrn_reflns_theta_full        32.22
_diffrn_reflns_theta_max         32.22
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0220
_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/[σ²(Fo²)+(0.0213P)²+0.6176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                3935
_reflns_number_total             4494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00529_si_001.cif
_cod_data_source_block           12049_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4086195.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4086195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ge1 Ge 0.52829(2) 0.403317(9) 0.189501(6) 0.01031(4) Uani 1 1 d .
C1 C 0.5572(2) 0.19524(10) 0.34990(6) 0.0156(2) Uani 1 1 d .
H1 H 0.4176 0.1576 0.3544 0.019 Uiso 1 1 calc R
C2 C 0.7086(2) 0.20391(11) 0.40966(7) 0.0197(2) Uani 1 1 d .
H2 H 0.6710 0.1721 0.4550 0.024 Uiso 1 1 calc R
C3 C 0.9138(2) 0.25861(11) 0.40336(7) 0.0201(3) Uani 1 1 d .
H3 H 1.0150 0.2637 0.4443 0.024 Uiso 1 1 calc R
C4 C 0.9718(2) 0.30619(10) 0.33705(7) 0.0162(2) Uani 1 1 d .
H4 H 1.1116 0.3438 0.3329 0.019 Uiso 1 1 calc R
C5 C 0.82226(19) 0.29783(9) 0.27717(6) 0.0122(2) Uani 1 1 d .
C6 C 0.61378(19) 0.24241(9) 0.28375(6) 0.0116(2) Uani 1 1 d .
C7 C 0.5627(2) 0.10960(9) 0.10864(6) 0.0131(2) Uani 1 1 d .
H7 H 0.4240 0.0714 0.1137 0.016 Uiso 1 1 calc R
C8 C 0.7162(2) 0.07840(10) 0.05548(7) 0.0159(2) Uani 1 1 d .
H8 H 0.6822 0.0182 0.0248 0.019 Uiso 1 1 calc R
C9 C 0.9187(2) 0.13499(11) 0.04728(7) 0.0161(2) Uani 1 1 d .
H9 H 1.0202 0.1142 0.0103 0.019 Uiso 1 1 calc R
C10 C 0.97334(19) 0.22235(10) 0.09322(6) 0.0135(2) Uani 1 1 d .
H10 H 1.1119 0.2605 0.0878 0.016 Uiso 1 1 calc R
C11 C 0.82341(19) 0.25287(9) 0.14675(6) 0.01095(19) Uani 1 1 d .
C12 C 0.61517(19) 0.19715(9) 0.15398(6) 0.01079(19) Uani 1 1 d .
C13 C 0.47319(19) 0.24501(9) 0.21374(6) 0.01068(19) Uani 1 1 d .
H13 H 0.3119 0.2205 0.2162 0.013 Uiso 1 1 calc R
C14 C 0.84841(19) 0.34469(9) 0.20138(6) 0.0116(2) Uani 1 1 d .
H14 H 0.9758 0.3969 0.1944 0.014 Uiso 1 1 calc R
C15 C 0.4404(2) 0.50926(10) 0.26184(7) 0.0178(2) Uani 1 1 d .
H15A H 0.4953 0.4860 0.3103 0.027 Uiso 1 1 calc R
H15B H 0.2747 0.5155 0.2617 0.027 Uiso 1 1 calc R
H15C H 0.5068 0.5798 0.2501 0.027 Uiso 1 1 calc R
C16 C 0.4391(2) 0.44680(11) 0.09080(7) 0.0191(2) Uani 1 1 d .
H16A H 0.4832 0.3903 0.0563 0.029 Uiso 1 1 calc R
H16B H 0.5149 0.5150 0.0786 0.029 Uiso 1 1 calc R
H16C H 0.2743 0.4571 0.0878 0.029 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C15 Ge1 C16 112.26(6)
C15 Ge1 C14 115.46(5)
C16 Ge1 C14 115.32(5)
C15 Ge1 C13 116.80(6)
C16 Ge1 C13 115.28(5)
C14 Ge1 C13 77.72(5)
C6 C1 C2 119.16(12)
C3 C2 C1 120.73(12)
C2 C3 C4 120.43(11)
C5 C4 C3 119.27(12)
C4 C5 C6 120.19(11)
C4 C5 C14 128.05(11)
C6 C5 C14 111.74(9)
C1 C6 C5 120.21(10)
C1 C6 C13 127.59(11)
C5 C6 C13 112.18(10)
C12 C7 C8 119.35(11)
C9 C8 C7 120.50(11)
C8 C9 C10 120.36(11)
C11 C10 C9 119.49(11)
C10 C11 C12 120.21(10)
C10 C11 C14 128.00(10)
C12 C11 C14 111.78(10)
C7 C12 C11 120.06(11)
C7 C12 C13 127.94(10)
C11 C12 C13 111.99(10)
C6 C13 C12 107.71(9)
C6 C13 Ge1 96.82(7)
C12 C13 Ge1 97.02(7)
C5 C14 C11 108.07(10)
C5 C14 Ge1 96.84(7)
C11 C14 Ge1 96.88(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ge1 C15 1.9404(13)
Ge1 C16 1.9467(13)
Ge1 C14 2.0281(13)
Ge1 C13 2.0294(13)
C1 C6 1.3923(17)
C1 C2 1.4003(18)
C2 C3 1.392(2)
C3 C4 1.3992(19)
C4 C5 1.3949(16)
C5 C6 1.4142(17)
C5 C14 1.5155(16)
C6 C13 1.5110(16)
C7 C12 1.3923(16)
C7 C8 1.3999(17)
C8 C9 1.3940(18)
C9 C10 1.3997(17)
C10 C11 1.3883(16)
C11 C12 1.4161(16)
C11 C14 1.5161(16)
C12 C13 1.5142(16)
