#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035465.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_7035465
loop_
_publ_author_name
'Cui, Xin'
'Xu, Mei-Chen'
'Zhang, Ling-Juan'
'Yao, Ru-Xin'
'Zhang, Xian-Ming'
_publ_section_title
;
 Solvent-free heterogeneous catalysis for cyanosilylation in a dynamic
 cobalt-MOF.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12711
_journal_page_last               12716
_journal_paper_doi               10.1039/c5dt01456e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C18 H17.8 Co2 N O10.9'
_chemical_formula_weight         540.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-14 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.6280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5820(4)
_cell_length_b                   10.8173(3)
_cell_length_c                   14.7037(5)
_cell_measurement_reflns_used    11035
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.567
_cell_measurement_theta_min      2.395
_cell_volume                     2021.78(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11035
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.7722
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+1.4093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3735
_reflns_number_total             4101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01456e2.cif
_cod_data_source_block           1
_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/RSC/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 7035465--7035467.cif.
;
_cod_original_cell_volume        2021.77(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C18 H17.80 Co2 N O10.90'
_cod_database_code               7035465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.40941(2) 0.90254(3) 0.461141(19) 0.01832(9) Uani 1 1 d U
Co2 Co 0.50410(2) 1.01046(3) 0.292346(19) 0.01807(9) Uani 1 1 d .
O1 O 0.30172(12) 1.03083(14) 0.37160(11) 0.0261(3) Uani 1 1 d .
O1W O 0.49724(15) 0.73387(18) 0.54080(13) 0.0344(4) Uani 0.90 1 d PU
H1WA H 0.4545 0.6730 0.5332 0.052 Uiso 0.90 1 d PR
H1WB H 0.5255 0.7500 0.6017 0.052 Uiso 0.90 1 d PR
O2 O 0.38877(12) 1.13630(14) 0.29235(12) 0.0261(3) Uani 1 1 d .
O2W O 0.48134(14) 1.09614(18) 0.15192(12) 0.0390(4) Uani 1 1 d .
H2WA H 0.5402 1.1242 0.1507 0.058 Uiso 1 1 d R
H2WB H 0.4375 1.1566 0.1422 0.058 Uiso 1 1 d R
O3 O 0.38447(13) 1.40418(15) 0.23928(13) 0.0321(4) Uani 1 1 d .
O4 O 0.31142(13) 1.28408(18) 0.10944(12) 0.0363(4) Uani 1 1 d .
O5 O -0.36636(11) 1.27725(14) 0.15496(10) 0.0232(3) Uani 1 1 d .
O6 O -0.37018(11) 1.39602(14) 0.27882(11) 0.0231(3) Uani 1 1 d .
O7 O -0.37858(12) 1.14716(16) 0.34224(11) 0.0288(4) Uani 1 1 d .
O8 O -0.28447(12) 1.15317(16) 0.50142(11) 0.0275(4) Uani 1 1 d .
O9 O 0.53886(10) 0.95816(13) 0.43238(10) 0.0190(3) Uani 1 1 d .
C3 C 0.31113(15) 1.11726(19) 0.31921(15) 0.0193(4) Uani 1 1 d .
C4 C 0.22301(16) 1.2096(2) 0.28510(15) 0.0216(4) Uani 1 1 d .
C5 C 0.13865(16) 1.1959(2) 0.31731(16) 0.0244(5) Uani 1 1 d .
H5 H 0.1388 1.1301 0.3580 0.029 Uiso 1 1 calc R
C6 C 0.05419(16) 1.2777(2) 0.29054(16) 0.0242(5) Uani 1 1 d .
C7 C 0.05648(18) 1.3757(2) 0.22964(19) 0.0321(5) Uani 1 1 d .
H7 H 0.0012 1.4319 0.2106 0.038 Uiso 1 1 calc R
C8 C 0.14014(18) 1.3906(2) 0.19701(19) 0.0319(5) Uani 1 1 d .
H8 H 0.1399 1.4567 0.1565 0.038 Uiso 1 1 calc R
C9 C 0.22444(16) 1.3082(2) 0.22402(16) 0.0238(4) Uani 1 1 d .
C10 C 0.31480(16) 1.3317(2) 0.18789(17) 0.0250(5) Uani 1 1 d .
C11 C -0.03455(16) 1.2588(2) 0.32628(16) 0.0227(4) Uani 1 1 d .
C12 C -0.13718(16) 1.2938(2) 0.26968(16) 0.0228(4) Uani 1 1 d .
H12 H -0.1497 1.3328 0.2103 0.027 Uiso 1 1 calc R
C13 C -0.22048(15) 1.27067(19) 0.30137(14) 0.0190(4) Uani 1 1 d .
C14 C -0.20311(16) 1.20917(19) 0.38915(15) 0.0195(4) Uani 1 1 d .
C15 C -0.10104(16) 1.1787(2) 0.44720(15) 0.0237(4) Uani 1 1 d .
H15 H -0.0885 1.1416 0.5073 0.028 Uiso 1 1 calc R
C16 C -0.01772(16) 1.2030(2) 0.41637(16) 0.0246(5) Uani 1 1 d .
H16 H 0.0503 1.1820 0.4560 0.030 Uiso 1 1 calc R
C17 C -0.32856(15) 1.31693(19) 0.24067(15) 0.0190(4) Uani 1 1 d .
C18 C -0.29655(16) 1.16676(19) 0.41314(15) 0.0200(4) Uani 1 1 d .
N1 N 0.2516(2) 0.0383(3) 0.05511(19) 0.0562(7) Uani 1 1 d .
H1A H 0.2891 -0.0085 0.1062 0.067 Uiso 1 1 calc R
H1B H 0.2717 0.1174 0.0695 0.067 Uiso 1 1 calc R
C1 C 0.1404(3) 0.0275(4) 0.0417(3) 0.0790(13) Uani 1 1 d .
H1C H 0.0998 0.0781 -0.0121 0.119 Uiso 1 1 calc R
H1D H 0.1293 0.0543 0.0996 0.119 Uiso 1 1 calc R
H1E H 0.1188 -0.0572 0.0286 0.119 Uiso 1 1 calc R
C2 C 0.2772(4) -0.0002(4) -0.0319(3) 0.0838(13) Uani 1 1 d .
H2A H 0.2411 0.0528 -0.0858 0.126 Uiso 1 1 calc R
H2B H 0.2553 -0.0841 -0.0484 0.126 Uiso 1 1 calc R
H2C H 0.3517 0.0062 -0.0174 0.126 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 Co1 O8 176.63(6) . 3_576
O9 Co1 O5 92.03(6) . 2_545
O8 Co1 O5 90.51(6) 3_576 2_545
O9 Co1 O9 81.77(6) . 3_676
O8 Co1 O9 95.83(6) 3_576 3_676
O5 Co1 O9 172.86(6) 2_545 3_676
O9 Co1 O1 97.79(6) . .
O8 Co1 O1 84.46(6) 3_576 .
O5 Co1 O1 89.08(6) 2_545 .
O9 Co1 O1 88.26(6) 3_676 .
O9 Co1 O1W 90.54(7) . .
O8 Co1 O1W 87.67(7) 3_576 .
O5 Co1 O1W 81.10(6) 2_545 .
O9 Co1 O1W 102.39(6) 3_676 .
O1 Co1 O1W 167.36(7) . .
O9 Co2 O2 95.10(6) . .
O9 Co2 O3 98.37(6) . 2_645
O2 Co2 O3 166.28(7) . 2_645
O9 Co2 O7 88.01(6) . 1_655
O2 Co2 O7 91.03(7) . 1_655
O3 Co2 O7 86.86(7) 2_645 1_655
O9 Co2 O6 100.89(6) . 2_545
O2 Co2 O6 82.43(6) . 2_545
O3 Co2 O6 97.51(6) 2_645 2_545
O7 Co2 O6 169.35(6) 1_655 2_545
O9 Co2 O2W 170.08(7) . .
O2 Co2 O2W 82.31(7) . .
O3 Co2 O2W 83.97(7) 2_645 .
O7 Co2 O2W 82.48(6) 1_655 .
O6 Co2 O2W 88.30(6) 2_545 .
C3 O1 Co1 132.88(14) . .
C3 O2 Co2 127.21(14) . .
C10 O3 Co2 131.61(15) . 2_655
C17 O5 Co1 119.61(14) . 2
C17 O6 Co2 127.67(13) . 2
C18 O7 Co2 138.92(14) . 1_455
C18 O8 Co1 119.46(13) . 3_576
Co2 O9 Co1 112.60(6) . .
Co2 O9 Co1 116.94(7) . 3_676
Co1 O9 Co1 98.23(6) . 3_676
O1 C3 O2 126.35(19) . .
O1 C3 C4 117.52(18) . .
O2 C3 C4 116.13(18) . .
C5 C4 C9 119.89(19) . .
C5 C4 C3 118.00(19) . .
C9 C4 C3 122.11(18) . .
C6 C5 C4 122.1(2) . .
C5 C6 C7 117.52(19) . .
C5 C6 C11 120.17(19) . .
C7 C6 C11 122.3(2) . .
C8 C7 C6 121.0(2) . .
C7 C8 C9 121.1(2) . .
C8 C9 C4 118.33(19) . .
C8 C9 C10 118.47(19) . .
C4 C9 C10 123.18(19) . .
O4 C10 O3 126.0(2) . .
O4 C10 C9 118.8(2) . .
O3 C10 C9 115.1(2) . .
C16 C11 C12 118.39(19) . .
C16 C11 C6 120.71(19) . .
C12 C11 C6 120.89(19) . .
C13 C12 C11 120.65(19) . .
C12 C13 C14 120.21(18) . .
C12 C13 C17 118.64(18) . .
C14 C13 C17 121.12(17) . .
C15 C14 C13 119.26(19) . .
C15 C14 C18 121.73(18) . .
C13 C14 C18 118.72(18) . .
C16 C15 C14 120.5(2) . .
C15 C16 C11 120.82(19) . .
O5 C17 O6 126.08(19) . .
O5 C17 C13 116.63(18) . .
O6 C17 C13 117.19(18) . .
O7 C18 O8 126.58(19) . .
O7 C18 C14 115.80(18) . .
O8 C18 C14 117.62(18) . .
C1 N1 C2 113.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O9 2.0386(14) .
Co1 O8 2.0503(15) 3_576
Co1 O5 2.0952(15) 2_545
Co1 O9 2.1072(14) 3_676
Co1 O1 2.1075(15) .
Co1 O1W 2.2670(19) .
Co2 O9 2.0243(14) .
Co2 O2 2.0753(15) .
Co2 O3 2.0795(16) 2_645
Co2 O7 2.1071(15) 1_655
Co2 O6 2.1435(15) 2_545
Co2 O2W 2.1837(17) .
O1 C3 1.246(3) .
O2 C3 1.266(2) .
O3 C10 1.256(3) .
O3 Co2 2.0795(15) 2_655
O4 C10 1.249(3) .
O5 C17 1.257(2) .
O5 Co1 2.0952(15) 2
O6 C17 1.261(3) .
O6 Co2 2.1435(14) 2
O7 C18 1.247(3) .
O7 Co2 2.1071(15) 1_455
O8 C18 1.258(3) .
O8 Co1 2.0503(15) 3_576
O9 Co1 2.1072(14) 3_676
C3 C4 1.503(3) .
C4 C5 1.393(3) .
C4 C9 1.398(3) .
C5 C6 1.391(3) .
C6 C7 1.395(3) .
C6 C11 1.489(3) .
C7 C8 1.390(3) .
C8 C9 1.394(3) .
C9 C10 1.521(3) .
C11 C16 1.399(3) .
C11 C12 1.400(3) .
C12 C13 1.389(3) .
C13 C14 1.396(3) .
C13 C17 1.509(3) .
C14 C15 1.388(3) .
C14 C18 1.504(3) .
C15 C16 1.385(3) .
N1 C1 1.458(4) .
N1 C2 1.499(5) .
