#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035467.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_7035467
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            'C17.5 H15.5 Co2 N0.75 O9.75'
_chemical_formula_weight         510.17
_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                 109.830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4701(13)
_cell_length_b                   10.8298(6)
_cell_length_c                   14.6883(11)
_cell_measurement_reflns_used    2580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6670
_cell_measurement_theta_min      3.4210
_cell_volume                     2015.7(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8111
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.6664
_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    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1031
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4112
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0324P)²+11.4182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                3459
_reflns_number_total             4112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01456e2.cif
_cod_data_source_block           2
_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_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C17.50 H15.50 Co2 N0.75 O9.75'
_cod_database_code               7035467
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 0.40150(6) 0.91712(8) 0.45566(6) 0.0213(2) Uani 1 1 d .
Co2 Co 0.50557(6) 1.02088(8) 0.29887(6) 0.0218(2) Uani 1 1 d .
O1 O 0.2965(4) 1.0387(4) 0.3680(3) 0.0339(11) Uani 1 1 d .
O2 O 0.3916(3) 1.1468(4) 0.2970(4) 0.0397(12) Uani 1 1 d .
O2W O 0.4803(5) 1.1072(7) 0.1565(5) 0.0433(16) Uani 0.75 1 d P
H2WA H 0.4518 1.0540 0.1088 0.065 Uiso 0.75 1 d PRU
H2WB H 0.5403 1.1333 0.1507 0.065 Uiso 0.75 1 d PRU
O3 O 0.3805(3) 1.4243(4) 0.2345(3) 0.0346(11) Uani 1 1 d .
O4 O 0.3155(4) 1.2915(5) 0.1115(4) 0.0413(12) Uani 1 1 d .
O5 O -0.3671(3) 1.2839(4) 0.1541(3) 0.0264(9) Uani 1 1 d .
O6 O -0.3756(3) 1.4051(4) 0.2754(3) 0.0252(9) Uani 1 1 d .
O7 O -0.3852(3) 1.1624(4) 0.3502(3) 0.0360(11) Uani 1 1 d .
O8 O -0.2855(4) 1.1559(5) 0.5050(3) 0.0427(13) Uani 1 1 d .
O9 O 0.5403(3) 0.9539(4) 0.4364(3) 0.0220(9) Uani 1 1 d .
C3 C 0.3106(4) 1.1283(5) 0.3198(4) 0.0227(12) Uani 1 1 d .
C4 C 0.2223(5) 1.2202(6) 0.2848(4) 0.0252(13) Uani 1 1 d .
C5 C 0.1364(4) 1.2064(6) 0.3163(4) 0.0253(13) Uani 1 1 d .
H5 H 0.1357 1.1399 0.3562 0.030 Uiso 1 1 calc R
C6 C 0.0518(4) 1.2875(6) 0.2907(4) 0.0245(12) Uani 1 1 d .
C7 C 0.0548(5) 1.3869(6) 0.2298(5) 0.0338(15) Uani 1 1 d .
H7 H -0.0010 1.4427 0.2108 0.041 Uiso 1 1 calc R
C8 C 0.1389(5) 1.4029(6) 0.1979(5) 0.0358(16) Uani 1 1 d .
H8 H 0.1396 1.4695 0.1581 0.043 Uiso 1 1 calc R
C9 C 0.2245(5) 1.3188(5) 0.2249(4) 0.0254(13) Uani 1 1 d .
C10 C 0.3154(5) 1.3442(6) 0.1877(4) 0.0279(13) Uani 1 1 d .
C11 C -0.0376(4) 1.2687(6) 0.3271(4) 0.0250(13) Uani 1 1 d .
C12 C -0.1397(5) 1.3011(5) 0.2710(4) 0.0250(13) Uani 1 1 d .
H12 H -0.1516 1.3387 0.2113 0.030 Uiso 1 1 calc R
C13 C -0.2248(4) 1.2786(5) 0.3023(4) 0.0196(11) Uani 1 1 d .
C14 C -0.2081(5) 1.2189(5) 0.3906(4) 0.0220(12) Uani 1 1 d .
C15 C -0.1052(5) 1.1893(6) 0.4487(4) 0.0275(13) Uani 1 1 d .
H15 H -0.0930 1.1528 0.5089 0.033 Uiso 1 1 calc R
C16 C -0.0212(5) 1.2139(6) 0.4173(4) 0.0279(13) Uani 1 1 d .
H16 H 0.0470 1.1938 0.4567 0.033 Uiso 1 1 calc R
C17 C -0.3317(4) 1.3234(5) 0.2400(4) 0.0209(12) Uani 1 1 d .
C18 C -0.3003(5) 1.1759(5) 0.4178(4) 0.0226(12) Uani 1 1 d .
N1 N 0.2670(11) 1.0431(8) 0.0560(7) 0.082(4) Uani 0.75 1 d P
H1A H 0.2888 1.1219 0.0680 0.099 Uiso 0.75 1 calc PRU
H1B H 0.3051 0.9961 0.1062 0.099 Uiso 0.75 1 calc PRU
C1 C 0.1423(12) 1.0324(13) 0.0408(13) 0.101(6) Uani 0.75 1 d P
H1C H 0.1220 0.9470 0.0357 0.152 Uiso 0.75 1 calc PRU
H1D H 0.1021 1.0749 -0.0173 0.152 Uiso 0.75 1 calc PRU
H1E H 0.1289 1.0688 0.0951 0.152 Uiso 0.75 1 calc PRU
C2 C 0.2787(14) 1.0042(13) -0.0251(9) 0.092(5) Uani 0.75 1 d P
H2A H 0.2373 1.0549 -0.0780 0.138 Uiso 0.75 1 calc PRU
H2C H 0.2555 0.9200 -0.0369 0.138 Uiso 0.75 1 calc PRU
H2B H 0.3517 1.0094 -0.0194 0.138 Uiso 0.75 1 calc PRU
H9A H 0.570(8) 0.906(10) 0.436(7) 0.08(3) Uiso 1 1 d U
H9B H 0.559(8) 1.035(10) 0.465(7) 0.09(3) Uiso 1 1 d U
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 165.1(2) 3_576 .
O8 Co1 O1 89.7(2) 3_576 .
O9 Co1 O1 105.11(18) . .
O8 Co1 O9 100.17(18) 3_576 3_676
O9 Co1 O9 81.08(18) . 3_676
O1 Co1 O9 92.85(18) . 3_676
O8 Co1 O5 87.70(18) 3_576 2_545
O9 Co1 O5 90.10(17) . 2_545
O1 Co1 O5 91.94(18) . 2_545
O9 Co1 O5 170.80(16) 3_676 2_545
O9 Co2 O2 99.69(19) . .
O9 Co2 O3 96.71(18) . 2_645
O2 Co2 O3 162.95(19) . 2_645
O9 Co2 O7 90.39(17) . 1_655
O2 Co2 O7 87.11(19) . 1_655
O3 Co2 O7 88.15(19) 2_645 1_655
O9 Co2 O6 99.80(16) . 2_545
O2 Co2 O6 84.41(17) . 2_545
O3 Co2 O6 97.40(17) 2_645 2_545
O7 Co2 O6 167.70(17) 1_655 2_545
O9 Co2 O2W 174.3(2) . .
O2 Co2 O2W 80.3(2) . .
O3 Co2 O2W 82.9(2) 2_645 .
O7 Co2 O2W 83.9(2) 1_655 .
O6 Co2 O2W 85.9(2) 2_545 .
C3 O1 Co1 130.6(4) . .
C3 O2 Co2 127.1(4) . .
C10 O3 Co2 131.3(4) . 2_655
C17 O5 Co1 116.4(4) . 2
C17 O6 Co2 128.1(4) . 2
C18 O7 Co2 136.2(4) . 1_455
C18 O8 Co1 119.7(4) . 3_576
Co1 O9 Co2 107.2(2) . .
Co1 O9 Co1 98.92(17) . 3_676
Co2 O9 Co1 114.8(2) . 3_676
O1 C3 O2 125.7(5) . .
O1 C3 C4 116.9(5) . .
O2 C3 C4 117.4(5) . .
C9 C4 C5 119.4(5) . .
C9 C4 C3 122.7(5) . .
C5 C4 C3 117.8(5) . .
C6 C5 C4 122.8(5) . .
C5 C6 C7 117.3(5) . .
C5 C6 C11 120.4(5) . .
C7 C6 C11 122.3(5) . .
C8 C7 C6 121.1(6) . .
C7 C8 C9 120.6(6) . .
C4 C9 C8 118.8(5) . .
C4 C9 C10 123.9(5) . .
C8 C9 C10 117.3(5) . .
O4 C10 O3 126.0(5) . .
O4 C10 C9 118.8(6) . .
O3 C10 C9 115.1(5) . .
C12 C11 C16 118.5(5) . .
C12 C11 C6 120.8(5) . .
C16 C11 C6 120.7(5) . .
C11 C12 C13 121.4(5) . .
C12 C13 C14 119.7(5) . .
C12 C13 C17 117.9(5) . .
C14 C13 C17 122.3(5) . .
C15 C14 C13 119.2(5) . .
C15 C14 C18 120.3(5) . .
C13 C14 C18 120.2(5) . .
C16 C15 C14 120.4(5) . .
C15 C16 C11 120.8(6) . .
O5 C17 O6 125.1(5) . .
O5 C17 C13 117.3(5) . .
O6 C17 C13 117.3(5) . .
O7 C18 O8 125.8(5) . .
O7 C18 C14 116.3(5) . .
O8 C18 C14 117.9(5) . .
C2 N1 C1 106.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O8 2.003(4) 3_576
Co1 O9 2.023(4) .
Co1 O1 2.039(4) .
Co1 O9 2.058(4) 3_676
Co1 O5 2.096(4) 2_545
Co2 O9 2.046(4) .
Co2 O2 2.047(4) .
Co2 O3 2.050(4) 2_645
Co2 O7 2.081(4) 1_655
Co2 O6 2.129(4) 2_545
Co2 O2W 2.210(6) .
O1 C3 1.253(7) .
O2 C3 1.261(7) .
O3 C10 1.259(8) .
O3 Co2 2.050(4) 2_655
O4 C10 1.257(7) .
O5 C17 1.262(7) .
O5 Co1 2.096(4) 2
O6 C17 1.270(7) .
O6 Co2 2.129(4) 2
O7 C18 1.242(7) .
O7 Co2 2.081(4) 1_455
O8 C18 1.247(7) .
O8 Co1 2.003(4) 3_576
O9 Co1 2.058(4) 3_676
C3 C4 1.501(8) .
C4 C9 1.391(8) .
C4 C5 1.392(8) .
C5 C6 1.386(8) .
C6 C7 1.410(8) .
C6 C11 1.489(7) .
C7 C8 1.376(8) .
C8 C9 1.416(8) .
C9 C10 1.526(8) .
C11 C12 1.387(8) .
C11 C16 1.399(8) .
C12 C13 1.393(7) .
C13 C14 1.397(8) .
C13 C17 1.501(8) .
C14 C15 1.396(8) .
C14 C18 1.502(7) .
C15 C16 1.386(8) .
N1 C2 1.323(17) .
N1 C1 1.623(19) .
