#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:09:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179914 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/09/7020963.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_7020963
loop_
_publ_author_name
'Cabeza, Javier A.'
'García-Álvarez, Pablo'
'Polo, Diego'
_publ_section_title
;
 Expanding the coordination chemistry of donor-stabilized group-14
 metalenes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1329
_journal_page_last               1332
_journal_paper_doi               10.1039/c2dt32654j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C25 H37 Co2 Ge N3 O6 Si2'
_chemical_formula_sum            'C25 H37 Co2 Ge N3 O6 Si2'
_chemical_formula_weight         722.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 98.6140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.10990(10)
_cell_length_b                   15.1369(2)
_cell_length_c                   17.7003(2)
_cell_measurement_reflns_used    8108
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      74.3671
_cell_measurement_theta_min      2.9169
_cell_volume                     3207.98(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      134(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12914
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    10.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.2175
_exptl_crystal_size_mid          0.1838
_exptl_crystal_size_min          0.1395
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.052
_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     362
_refine_ls_number_reflns         5801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0278
_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)+(0.0318P)²+0.5629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                5261
_reflns_number_total             5801
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt32654j.txt
_cod_data_source_block           xn12108-dp313a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7020963
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
C1 C 0.4789(2) 0.2708(2) 0.87093(17) 0.0528(8) Uani 1 1 d .
H1A H 0.4460 0.2675 0.9182 0.079 Uiso 1 1 calc R
H1B H 0.5605 0.2721 0.8834 0.079 Uiso 1 1 calc R
H1C H 0.4561 0.2190 0.8392 0.079 Uiso 1 1 calc R
C2 C 0.4734(2) 0.4388(2) 0.87069(17) 0.0500(7) Uani 1 1 d .
H2A H 0.4440 0.4897 0.8398 0.075 Uiso 1 1 calc R
H2B H 0.5551 0.4423 0.8809 0.075 Uiso 1 1 calc R
H2C H 0.4435 0.4391 0.9192 0.075 Uiso 1 1 calc R
C3 C 0.4387(2) 0.3541(2) 0.82755(14) 0.0392(6) Uani 1 1 d .
H3 H 0.4742 0.3550 0.7801 0.047 Uiso 1 1 calc R
C4 C 0.28010(19) 0.35594(14) 0.72913(13) 0.0257(4) Uani 1 1 d .
C5 C 0.35866(18) 0.36114(16) 0.67162(12) 0.0276(5) Uani 1 1 d .
C6 C 0.40696(19) 0.28529(17) 0.64638(14) 0.0337(5) Uani 1 1 d .
H6 H 0.3925 0.2295 0.6674 0.040 Uiso 1 1 calc R
C7 C 0.4759(2) 0.29076(19) 0.59090(15) 0.0412(6) Uani 1 1 d .
H7 H 0.5068 0.2386 0.5727 0.049 Uiso 1 1 calc R
C8 C 0.4995(2) 0.3720(2) 0.56214(15) 0.0440(7) Uani 1 1 d .
H8 H 0.5463 0.3755 0.5237 0.053 Uiso 1 1 calc R
C9 C 0.4559(2) 0.4482(2) 0.58863(15) 0.0420(6) Uani 1 1 d .
H9 H 0.4739 0.5041 0.5694 0.050 Uiso 1 1 calc R
C10 C 0.3853(2) 0.44272(17) 0.64374(14) 0.0351(5) Uani 1 1 d .
H10 H 0.3554 0.4951 0.6623 0.042 Uiso 1 1 calc R
C11 C 0.1165(2) 0.34153(19) 0.62211(13) 0.0375(6) Uani 1 1 d .
H11 H 0.0342 0.3428 0.6231 0.045 Uiso 1 1 calc R
C12 C 0.1404(2) 0.2485(2) 0.59522(17) 0.0519(8) Uani 1 1 d .
H12A H 0.2150 0.2469 0.5801 0.078 Uiso 1 1 calc R
H12B H 0.0845 0.2325 0.5514 0.078 Uiso 1 1 calc R
H12C H 0.1371 0.2064 0.6369 0.078 Uiso 1 1 calc R
C13 C 0.1366(3) 0.4115(3) 0.56342(15) 0.0570(9) Uani 1 1 d .
H13A H 0.1359 0.4703 0.5865 0.085 Uiso 1 1 calc R
H13B H 0.0775 0.4079 0.5192 0.085 Uiso 1 1 calc R
H13C H 0.2092 0.4012 0.5469 0.085 Uiso 1 1 calc R
C14 C -0.1232(2) 0.2397(2) 0.87052(16) 0.0471(7) Uani 1 1 d .
H14A H -0.0481 0.2471 0.8993 0.071 Uiso 1 1 calc R
H14B H -0.1535 0.1824 0.8831 0.071 Uiso 1 1 calc R
H14C H -0.1718 0.2871 0.8840 0.071 Uiso 1 1 calc R
C15 C -0.0251(2) 0.15439(17) 0.73786(16) 0.0404(6) Uani 1 1 d .
H15A H -0.0406 0.1459 0.6824 0.061 Uiso 1 1 calc R
H15B H -0.0406 0.0995 0.7636 0.061 Uiso 1 1 calc R
H15C H 0.0535 0.1706 0.7527 0.061 Uiso 1 1 calc R
C16 C -0.2601(2) 0.2214(2) 0.71656(19) 0.0522(7) Uani 1 1 d .
H16A H -0.3113 0.2665 0.7307 0.078 Uiso 1 1 calc R
H16B H -0.2841 0.1631 0.7318 0.078 Uiso 1 1 calc R
H16C H -0.2607 0.2225 0.6611 0.078 Uiso 1 1 calc R
C17 C -0.0740(2) 0.52812(18) 0.66992(15) 0.0413(6) Uani 1 1 d .
H17A H -0.0623 0.5601 0.7186 0.062 Uiso 1 1 calc R
H17B H -0.1183 0.5646 0.6309 0.062 Uiso 1 1 calc R
H17C H -0.0015 0.5149 0.6542 0.062 Uiso 1 1 calc R
C18 C -0.1912(2) 0.3786(2) 0.58210(15) 0.0433(6) Uani 1 1 d .
H18A H -0.1243 0.3704 0.5579 0.065 Uiso 1 1 calc R
H18B H -0.2414 0.4208 0.5522 0.065 Uiso 1 1 calc R
H18C H -0.2295 0.3219 0.5843 0.065 Uiso 1 1 calc R
C19 C -0.2795(2) 0.4502(2) 0.72222(17) 0.0470(7) Uani 1 1 d .
H19A H -0.3331 0.4015 0.7124 0.071 Uiso 1 1 calc R
H19B H -0.3126 0.5043 0.6982 0.071 Uiso 1 1 calc R
H19C H -0.2608 0.4594 0.7775 0.071 Uiso 1 1 calc R
C101 C 0.1796(2) 0.22789(16) 0.88825(13) 0.0306(5) Uani 1 1 d .
C102 C 0.3060(2) 0.35437(18) 0.97237(14) 0.0367(6) Uani 1 1 d .
C103 C 0.1030(2) 0.39141(16) 0.93653(13) 0.0309(5) Uani 1 1 d .
C201 C 0.1914(2) 0.55093(17) 0.95019(14) 0.0365(6) Uani 1 1 d .
C202 C -0.0268(2) 0.52342(17) 0.86680(13) 0.0345(5) Uani 1 1 d .
C203 C 0.1811(2) 0.54875(16) 0.79642(14) 0.0336(5) Uani 1 1 d .
Co1 Co 0.20979(3) 0.34187(2) 0.88383(2) 0.02567(9) Uani 1 1 d .
Co2 Co 0.11701(3) 0.49425(2) 0.86814(2) 0.02713(9) Uani 1 1 d .
Ge1 Ge 0.07944(2) 0.376890(17) 0.779982(13) 0.02335(7) Uani 1 1 d .
N1 N 0.31557(15) 0.35098(13) 0.80270(11) 0.0280(4) Uani 1 1 d .
N2 N 0.16851(15) 0.36000(13) 0.70253(10) 0.0257(4) Uani 1 1 d .
N3 N -0.06535(15) 0.34760(13) 0.73972(11) 0.0278(4) Uani 1 1 d .
O101 O 0.16246(17) 0.15502(12) 0.89807(11) 0.0442(4) Uani 1 1 d .
O102 O 0.35372(18) 0.36029(16) 1.03246(11) 0.0568(6) Uani 1 1 d .
O103 O 0.04887(16) 0.37696(12) 0.98488(10) 0.0412(4) Uani 1 1 d .
O201 O 0.23731(19) 0.58656(15) 1.00188(11) 0.0557(5) Uani 1 1 d .
O202 O -0.11776(16) 0.54002(15) 0.86847(11) 0.0491(5) Uani 1 1 d .
O203 O 0.22245(17) 0.58364(13) 0.75047(11) 0.0475(5) Uani 1 1 d .
Si1 Si -0.11581(5) 0.24438(4) 0.76613(4) 0.03086(14) Uani 1 1 d .
Si2 Si -0.15001(5) 0.42236(5) 0.68158(4) 0.03180(15) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
N1 C3 C1 110.7(2)
N1 C3 C2 111.4(2)
C1 C3 C2 113.8(2)
N1 C4 N2 120.4(2)
N1 C4 C5 122.1(2)
N2 C4 C5 117.44(19)
C10 C5 C6 119.3(2)
C10 C5 C4 119.7(2)
C6 C5 C4 121.0(2)
C7 C6 C5 120.4(2)
C8 C7 C6 119.8(2)
C7 C8 C9 120.6(2)
C8 C9 C10 119.6(3)
C5 C10 C9 120.2(2)
N2 C11 C13 115.5(2)
N2 C11 C12 113.4(2)
C13 C11 C12 111.7(2)
O101 C101 Co1 173.8(2)
O102 C102 Co1 170.6(2)
O103 C103 Co1 142.7(2)
O103 C103 Co2 134.1(2)
Co1 C103 Co2 83.19(9)
O201 C201 Co2 179.4(3)
O202 C202 Co2 177.3(2)
O203 C203 Co2 179.9(3)
C101 Co1 C102 100.00(11)
C101 Co1 C103 101.95(11)
C102 Co1 C103 85.99(11)
C101 Co1 N1 104.45(9)
C102 Co1 N1 102.01(10)
C103 Co1 N1 150.51(9)
C101 Co1 Ge1 97.97(8)
C102 Co1 Ge1 160.15(9)
C103 Co1 Ge1 82.08(7)
N1 Co1 Ge1 81.48(5)
C101 Co1 Co2 142.47(8)
C102 Co1 Co2 102.35(9)
C103 Co1 Co2 50.62(7)
N1 Co1 Co2 99.90(6)
Ge1 Co1 Co2 57.877(13)
C203 Co2 C202 113.67(12)
C203 Co2 C201 97.72(11)
C202 Co2 C201 105.09(12)
C203 Co2 C103 151.33(11)
C202 Co2 C103 91.68(11)
C201 Co2 C103 87.73(10)
C203 Co2 Ge1 86.50(8)
C202 Co2 Ge1 94.92(8)
C201 Co2 Ge1 155.65(9)
C103 Co2 Ge1 77.80(7)
C203 Co2 Co1 105.22(8)
C202 Co2 Co1 129.22(9)
C201 Co2 Co1 100.51(9)
C103 Co2 Co1 46.19(7)
Ge1 Co2 Co1 55.449(13)
N3 Ge1 N2 107.50(8)
N3 Ge1 Co1 138.81(6)
N2 Ge1 Co1 98.70(6)
N3 Ge1 Co2 120.89(6)
N2 Ge1 Co2 120.52(6)
Co1 Ge1 Co2 66.674(15)
C4 N1 C3 117.12(19)
C4 N1 Co1 123.30(15)
C3 N1 Co1 119.57(15)
C4 N2 C11 125.08(18)
C4 N2 Ge1 113.60(14)
C11 N2 Ge1 120.87(15)
Si2 N3 Si1 122.09(11)
Si2 N3 Ge1 120.65(11)
Si1 N3 Ge1 117.18(10)
N3 Si1 C14 111.45(12)
N3 Si1 C15 109.53(11)
C14 Si1 C15 110.84(14)
N3 Si1 C16 112.15(12)
C14 Si1 C16 106.16(14)
C15 Si1 C16 106.57(14)
N3 Si2 C19 111.73(12)
N3 Si2 C17 111.24(11)
C19 Si2 C17 107.72(13)
N3 Si2 C18 111.89(11)
C19 Si2 C18 108.65(13)
C17 Si2 C18 105.30(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C3 1.518(4)
C2 C3 1.519(4)
C3 N1 1.491(3)
C4 N1 1.311(3)
C4 N2 1.364(3)
C4 C5 1.496(3)
C5 C10 1.386(3)
C5 C6 1.392(3)
C6 C7 1.383(4)
C7 C8 1.377(4)
C8 C9 1.381(4)
C9 C10 1.392(3)
C11 N2 1.494(3)
C11 C13 1.528(4)
C11 C12 1.528(4)
C14 Si1 1.864(3)
C15 Si1 1.864(3)
C16 Si1 1.867(3)
C17 Si2 1.874(3)
C18 Si2 1.877(3)
C19 Si2 1.869(3)
C101 O101 1.140(3)
C101 Co1 1.768(2)
C102 O102 1.135(3)
C102 Co1 1.817(3)
C103 O103 1.173(3)
C103 Co1 1.862(2)
C103 Co2 1.995(2)
C201 O201 1.133(3)
C201 Co2 1.807(3)
C202 O202 1.135(3)
C202 Co2 1.793(3)
C203 O203 1.146(3)
C203 Co2 1.786(2)
Co1 N1 2.0672(19)
Co1 Ge1 2.2983(4)
Co1 Co2 2.5624(5)
Co2 Ge1 2.3633(4)
Ge1 N3 1.8452(19)
Ge1 N2 1.8845(18)
N3 Si2 1.754(2)
N3 Si1 1.766(2)
