#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035466.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_7035466
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            'C17.75 H16.72 Co2 N O10.13'
_chemical_formula_weight         524.02
_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                 109.784(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5497(7)
_cell_length_b                   10.8567(4)
_cell_length_c                   14.6263(7)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9756
_cell_measurement_theta_min      2.8425
_cell_volume                     2024.60(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7999
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_correction_T_min  0.6669
_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            purple
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1061
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+19.3694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                3735
_reflns_number_total             4147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01456e2.cif
_cod_data_source_block           1a
_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        2024.60(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7035466
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 0.403598(18) 0.91509(3) 0.457131(17) 0.01938(6) Uani 1 1 d U
Co2 Co 0.504781(17) 1.02144(2) 0.294754(17) 0.01782(6) Uani 1 1 d .
O1 O 0.29680(10) 1.03794(13) 0.36946(9) 0.0186(4) Uani 0.90 1 d PU
O1W O 0.4959(4) 0.7327(5) 0.5395(3) 0.0400(15) Uani 0.33 1 d PG
H1WA H 0.4983 0.6663 0.5709 0.060 Uiso 0.33 1 d PG
H1WB H 0.5515 0.7740 0.5663 0.060 Uiso 0.33 1 d PG
O2 O 0.39120(9) 1.14730(13) 0.29933(11) 0.0303(4) Uani 1 1 d .
O2W O 0.48142(11) 1.10694(15) 0.15552(10) 0.0273(4) Uani 0.90 1 d P
H2WA H 0.4811 1.0515 0.1144 0.041 Uiso 0.90 1 d PR
H2WB H 0.5309 1.1575 0.1606 0.041 Uiso 0.90 1 d PR
O3 O 0.37994(10) 1.42022(15) 0.23512(10) 0.0324(4) Uani 1 1 d U
O4 O 0.31740(10) 1.28750(14) 0.11241(10) 0.0305(4) Uani 1 1 d .
O5 O -0.36693(9) 1.28409(12) 0.15489(9) 0.0209(4) Uani 1 1 d .
O6 O -0.37223(9) 1.40562(12) 0.27721(9) 0.0208(3) Uani 1 1 d U
O7 O -0.38351(10) 1.16122(14) 0.34814(10) 0.0338(4) Uani 1 1 d .
O8 O -0.28501(10) 1.15399(14) 0.50453(9) 0.0275(4) Uani 1 1 d .
O9 O 0.53840(8) 0.95638(11) 0.43331(8) 0.0157(3) Uani 1 1 d .
C3 C 0.31033(13) 1.12697(18) 0.32111(13) 0.0198(5) Uani 1 1 d .
C4 C 0.22212(13) 1.21774(18) 0.28523(13) 0.0192(5) Uani 1 1 d .
C5 C 0.13632(13) 1.20416(18) 0.31635(13) 0.0206(5) Uani 1 1 d .
H5 H 0.1355 1.1386 0.3570 0.025 Uiso 1 1 calc R
C6 C 0.05165(13) 1.28536(19) 0.28874(14) 0.0235(5) Uani 1 1 d .
C7 C 0.05525(14) 1.38263(19) 0.22808(15) 0.0296(6) Uani 1 1 d .
H7 H 0.0000 1.4385 0.2087 0.035 Uiso 1 1 calc R
C8 C 0.13960(14) 1.39770(19) 0.19614(15) 0.0289(5) Uani 1 1 d .
H8 H 0.1400 1.4634 0.1554 0.035 Uiso 1 1 calc R
C9 C 0.22458(13) 1.31568(17) 0.22406(13) 0.0200(5) Uani 1 1 d .
C10 C 0.31566(13) 1.34098(18) 0.18794(13) 0.0222(5) Uani 1 1 d U
C11 C -0.03751(13) 1.26643(18) 0.32567(13) 0.0210(5) Uani 1 1 d .
C12 C -0.13953(13) 1.30092(18) 0.26957(13) 0.0213(5) Uani 1 1 d .
H12 H -0.1516 1.3394 0.2100 0.026 Uiso 1 1 calc R
C13 C -0.22295(13) 1.27824(16) 0.30199(12) 0.0166(5) Uani 1 1 d U
C14 C -0.20682(13) 1.21686(17) 0.39036(12) 0.0171(5) Uani 1 1 d .
C15 C -0.10486(13) 1.18574(18) 0.44722(13) 0.0210(5) Uani 1 1 d .
H15 H -0.0927 1.1480 0.5071 0.025 Uiso 1 1 calc R
C16 C -0.02099(13) 1.21036(19) 0.41574(13) 0.0239(5) Uani 1 1 d .
H16 H 0.0467 1.1894 0.4549 0.029 Uiso 1 1 calc R
C17 C -0.33081(13) 1.32407(17) 0.24038(12) 0.0177(5) Uani 1 1 d U
C18 C -0.29905(13) 1.17488(17) 0.41692(13) 0.0195(5) Uani 1 1 d .
N1 N 0.25952(19) 0.0406(2) 0.05386(18) 0.0641(9) Uani 1 1 d .
H1A H 0.2803 0.1191 0.0687 0.077 Uiso 1 1 calc R
H1B H 0.2948 -0.0064 0.1052 0.077 Uiso 1 1 calc R
C1 C 0.1448(3) 0.0320(3) 0.0388(3) 0.0933(15) Uani 1 1 d .
H1C H 0.1056 0.0732 -0.0204 0.140 Uiso 1 1 calc R
H1D H 0.1309 0.0704 0.0924 0.140 Uiso 1 1 calc R
H1E H 0.1243 -0.0530 0.0349 0.140 Uiso 1 1 calc R
C2 C 0.2888(3) 0.0018(4) -0.0310(2) 0.0613(14) Uani 0.75 1 d P
H2A H 0.2593 0.0582 -0.0838 0.092 Uiso 0.75 1 calc PR
H2B H 0.2623 -0.0795 -0.0508 0.092 Uiso 0.75 1 calc PR
H2C H 0.3638 0.0015 -0.0134 0.092 Uiso 0.75 1 calc PR
H9 H 0.5852(15) 0.8977(19) 0.4418(14) 0.023(5) Uiso 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 0.0033 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
O8 Co1 O9 168.89(5) 3_576 .
O8 Co1 O1 87.48(6) 3_576 .
O9 Co1 O1 103.53(5) . .
O8 Co1 O9 99.50(5) 3_576 3_676
O9 Co1 O9 81.69(6) . 3_676
O1 Co1 O9 92.75(5) . 3_676
O8 Co1 O5 87.98(6) 3_576 2_545
O9 Co1 O5 90.27(5) . 2_545
O1 Co1 O5 91.26(5) . 2_545
O9 Co1 O5 171.66(5) 3_676 2_545
O9 Co2 O3 95.43(5) . 2_645
O9 Co2 O2 96.56(6) . .
O3 Co2 O2 167.18(6) 2_645 .
O9 Co2 O7 89.45(5) . 1_655
O3 Co2 O7 87.81(6) 2_645 1_655
O2 Co2 O7 87.78(6) . 1_655
O9 Co2 O6 98.73(5) . 2_545
O3 Co2 O6 98.67(5) 2_645 2_545
O2 Co2 O6 83.99(5) . 2_545
O7 Co2 O6 168.99(5) 1_655 2_545
O9 Co2 O2W 173.53(5) . .
O3 Co2 O2W 84.81(6) 2_645 .
O2 Co2 O2W 82.76(6) . .
O7 Co2 O2W 84.10(6) 1_655 .
O6 Co2 O2W 87.61(5) 2_545 .
C3 O1 Co1 130.26(12) . .
C3 O2 Co2 127.63(13) . .
C10 O3 Co2 132.92(14) . 2_655
C17 O5 Co1 116.92(12) . 2
C17 O6 Co2 128.23(10) . 2
C18 O7 Co2 137.17(13) . 1_455
C18 O8 Co1 119.54(11) . 3_576
Co1 O9 Co2 109.62(5) . .
Co1 O9 Co1 98.31(6) . 3_676
Co2 O9 Co1 115.66(6) . 3_676
O1 C3 O2 125.90(17) . .
O1 C3 C4 117.06(17) . .
O2 C3 C4 117.04(17) . .
C5 C4 C9 119.57(16) . .
C5 C4 C3 118.07(17) . .
C9 C4 C3 122.34(17) . .
C4 C5 C6 122.32(18) . .
C7 C6 C5 117.52(19) . .
C7 C6 C11 122.82(17) . .
C5 C6 C11 119.66(18) . .
C8 C7 C6 121.11(18) . .
C7 C8 C9 121.16(19) . .
C4 C9 C8 118.32(18) . .
C4 C9 C10 123.86(16) . .
C8 C9 C10 117.80(17) . .
O3 C10 O4 125.9(2) . .
O3 C10 C9 115.28(18) . .
O4 C10 C9 118.74(16) . .
C12 C11 C16 118.71(18) . .
C12 C11 C6 120.68(17) . .
C16 C11 C6 120.59(15) . .
C13 C12 C11 120.63(17) . .
C12 C13 C14 120.52(15) . .
C12 C13 C17 118.09(16) . .
C14 C13 C17 121.38(17) . .
C15 C14 C13 118.63(18) . .
C15 C14 C18 121.14(16) . .
C13 C14 C18 119.94(14) . .
C16 C15 C14 120.89(17) . .
C15 C16 C11 120.53(15) . .
O5 C17 O6 125.98(15) . .
O5 C17 C13 116.76(17) . .
O6 C17 C13 117.02(14) . .
O8 C18 O7 125.66(19) . .
O8 C18 C14 118.00(14) . .
O7 C18 C14 116.33(17) . .
C2 N1 C1 114.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O8 2.0171(15) 3_576
Co1 O9 2.0222(13) .
Co1 O1 2.0643(13) .
Co1 O9 2.0689(12) 3_676
Co1 O5 2.0983(13) 2_545
Co2 O9 2.0466(12) .
Co2 O3 2.0737(16) 2_645
Co2 O2 2.0761(14) .
Co2 O7 2.0985(14) 1_655
Co2 O6 2.1529(12) 2_545
Co2 O2W 2.1617(16) .
O1 C3 1.247(2) .
O2 C3 1.260(2) .
O3 C10 1.252(2) .
O3 Co2 2.0737(16) 2_655
O4 C10 1.255(3) .
O5 C17 1.256(2) .
O5 Co1 2.0983(13) 2
O6 C17 1.262(2) .
O6 Co2 2.1529(12) 2
O7 C18 1.251(2) .
O7 Co2 2.0985(14) 1_455
O8 C18 1.251(2) .
O8 Co1 2.0171(15) 3_576
O9 Co1 2.0689(12) 3_676
C3 C4 1.500(2) .
C4 C5 1.392(3) .
C4 C9 1.397(3) .
C5 C6 1.394(3) .
C6 C7 1.391(3) .
C6 C11 1.495(3) .
C7 C8 1.383(3) .
C8 C9 1.403(3) .
C9 C10 1.523(3) .
C11 C12 1.399(2) .
C11 C16 1.399(3) .
C12 C13 1.388(3) .
C13 C14 1.404(3) .
C13 C17 1.518(2) .
C14 C15 1.392(2) .
C14 C18 1.500(3) .
C15 C16 1.389(3) .
N1 C2 1.487(5) .
N1 C1 1.498(4) .
