#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:01:10 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153089 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/05/1520528.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_1520528
loop_
_publ_author_name
'Aggarwal, Himanshu'
'Das, Raj Kumar'
'Bhatt, Prashant M.'
'Barbour, Leonard J.'
_publ_section_title
;
 Isolation of a structural intermediate during switching of degree of
 interpenetration in a metal--organic framework
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              4986
_journal_paper_doi               10.1039/C5SC01796C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C17 H10 Co N O4'
_chemical_formula_sum            'C17 H10 Co N O4'
_chemical_formula_weight         351.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                71.121(12)
_cell_angle_beta                 87.061(12)
_cell_angle_gamma                83.361(12)
_cell_formula_units_Z            2
_cell_length_a                   7.6397(12)
_cell_length_b                   10.4311(17)
_cell_length_c                   10.9968(18)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.35
_cell_volume                     823.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        saint
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8403
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_correction_T_min  0.8241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1582P)²+1.4730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                1877
_reflns_number_total             2879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01796c2.cif
_cod_data_source_block           LJB_2fa'_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1520525--1520530.cif.
;
_cod_database_code               1520528
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.64734(14) 0.54479(12) 0.54207(11) 0.0401(5) Uani 1 1 d . . .
O1 O 0.7676(7) 0.5052(6) 0.3912(6) 0.0435(15) Uani 1 1 d . A .
N1A N 0.801(2) 0.688(2) 0.548(2) 0.025(3) Uani 0.48(3) 1 d PD A 1
C1 C 0.6912(11) 0.4660(9) 0.3121(8) 0.041(2) Uani 1 1 d . . .
O2 O 0.5390(7) 0.4258(6) 0.3289(6) 0.0420(15) Uani 1 1 d . . .
C2 C 0.7878(10) 0.4656(9) 0.1901(8) 0.041(2) Uani 1 1 d . A .
O3 O 0.4680(8) 0.6823(7) 0.3979(6) 0.0496(16) Uani 1 1 d . A .
C3 C 0.9547(11) 0.5083(10) 0.1657(8) 0.046(2) Uani 1 1 d . . .
H3 H 1.0110 0.5323 0.2292 0.055 Uiso 1 1 calc R A .
O4 O 0.2451(8) 0.6238(7) 0.3134(6) 0.0490(16) Uani 1 1 d . . .
C4 C 1.0420(10) 0.5167(9) 0.0481(8) 0.041(2) Uani 1 1 d . . .
C5 C 0.7848(11) 0.4416(11) -0.0201(9) 0.052(2) Uani 1 1 d . . .
H5 H 0.7257 0.4187 -0.0829 0.062 Uiso 1 1 calc R . .
C6 C 0.7024(11) 0.4340(10) 0.0942(8) 0.047(2) Uani 1 1 d . . .
H6 H 0.5865 0.4071 0.1096 0.056 Uiso 1 1 calc R A .
C7 C 0.3628(12) 0.7000(10) 0.3084(9) 0.046(2) Uani 1 1 d . . .
C8 C 0.3787(12) 0.8168(11) 0.1882(10) 0.054(2) Uani 1 1 d . A .
C9 C 0.5365(12) 0.8772(11) 0.1638(10) 0.058(3) Uani 1 1 d . . .
H9 H 0.6257 0.8482 0.2269 0.070 Uiso 1 1 calc R A .
C10 C 0.5651(12) 0.9806(12) 0.0470(11) 0.062(3) Uani 1 1 d . . .
C11 C 0.2729(13) 0.9580(13) -0.0176(11) 0.073(3) Uani 1 1 d . . .
H11 H 0.1803 0.9880 -0.0780 0.087 Uiso 1 1 calc R . .
C12 C 0.2499(13) 0.8593(11) 0.0932(11) 0.062(3) Uani 1 1 d . . .
H12 H 0.1437 0.8170 0.1079 0.074 Uiso 1 1 calc R A .
C15A C 0.982(3) 0.916(3) 0.527(3) 0.036(6) Uani 0.48(3) 1 d PD . 1
C13A C 0.922(3) 0.729(2) 0.455(2) 0.025(3) Uani 0.48(3) 1 d PD A 1
H13A H 0.9453 0.6803 0.3960 0.030 Uiso 0.48(3) 1 calc PR A 1
C14A C 1.018(3) 0.846(3) 0.440(3) 0.025(3) Uani 0.48(3) 1 d PD A 1
H14A H 1.1035 0.8730 0.3734 0.030 Uiso 0.48(3) 1 calc PR A 1
C17A C 0.775(3) 0.761(3) 0.627(2) 0.064(10) Uani 0.48(3) 1 d PD A 1
H17A H 0.6894 0.7348 0.6930 0.076 Uiso 0.48(3) 1 calc PR A 1
C17B C 0.681(3) 0.830(2) 0.553(3) 0.063(7) Uani 0.52(3) 1 d PD A 2
H17B H 0.5656 0.8230 0.5890 0.075 Uiso 0.52(3) 1 calc PR A 2
C16B C 0.759(3) 0.948(3) 0.535(3) 0.077(10) Uani 0.52(3) 1 d PD A 2
H16B H 0.6938 1.0213 0.5558 0.093 Uiso 0.52(3) 1 calc PR A 2
C14B C 0.997(4) 0.854(5) 0.461(2) 0.094(16) Uani 0.52(3) 1 d PD A 2
H14B H 1.1135 0.8556 0.4265 0.113 Uiso 0.52(3) 1 calc PR A 2
C13B C 0.922(5) 0.745(3) 0.477(3) 0.084(14) Uani 0.52(3) 1 d PD A 2
H13B H 0.9865 0.6730 0.4546 0.101 Uiso 0.52(3) 1 calc PR A 2
C16A C 0.857(3) 0.869(3) 0.622(2) 0.068(10) Uani 0.48(3) 1 d PD A 1
H16A H 0.8304 0.9129 0.6852 0.082 Uiso 0.48(3) 1 calc PR A 1
N1B N 0.761(3) 0.7285(19) 0.5236(16) 0.028(4) Uani 0.52(3) 1 d PD A 2
C15B C 0.928(3) 0.961(3) 0.487(2) 0.031(5) Uani 0.52(3) 1 d PD . 2
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'
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'
Co Co 0.3494 0.9721 '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
O1 Co1 N1A 96.4(6) . .
O1 Co1 O2 162.7(2) . 2_666
N1A Co1 O2 97.8(5) . 2_666
O1 Co1 O4 99.0(3) . 2_666
N1A Co1 O4 101.3(6) . 2_666
O2 Co1 O4 87.8(2) 2_666 2_666
O1 Co1 N1B 97.8(5) . .
N1A Co1 N1B 13.4(6) . .
O2 Co1 N1B 93.8(6) 2_666 .
O4 Co1 N1B 114.1(4) 2_666 .
O1 Co1 O3 83.6(2) . .
N1A Co1 O3 96.0(6) . .
O2 Co1 O3 85.1(2) 2_666 .
O4 Co1 O3 162.2(2) 2_666 .
N1B Co1 O3 82.8(4) . .
O1 Co1 Co1 83.55(16) . 2_666
N1A Co1 Co1 153.8(6) . 2_666
O2 Co1 Co1 79.35(16) 2_666 2_666
O4 Co1 Co1 104.64(17) 2_666 2_666
N1B Co1 Co1 140.4(4) . 2_666
O3 Co1 Co1 57.92(17) . 2_666
C1 O1 Co1 123.9(5) . .
C17A N1A C13A 115(2) . .
C17A N1A Co1 124.8(14) . .
C13A N1A Co1 119.7(18) . .
O2 C1 O1 124.7(7) . .
O2 C1 C2 117.4(7) . .
O1 C1 C2 117.9(7) . .
C1 O2 Co1 127.0(5) . 2_666
C3 C2 C6 119.5(7) . .
C3 C2 C1 120.3(7) . .
C6 C2 C1 119.9(7) . .
C7 O3 Co1 149.0(6) . .
C2 C3 C4 120.8(8) . .
C7 O4 Co1 97.6(6) . 2_666
C3 C4 C4 120.0(9) . 2_765
C3 C4 C5 122.4(8) . 2_765
C4 C4 C5 117.5(10) 2_765 2_765
C6 C5 C4 121.7(8) . 2_765
C5 C6 C2 120.4(7) . .
O4 C7 O3 123.8(9) . .
O4 C7 C8 117.6(8) . .
O3 C7 C8 118.7(8) . .
C9 C8 C12 118.6(9) . .
C9 C8 C7 118.3(9) . .
C12 C8 C7 122.7(8) . .
C8 C9 C10 121.0(9) . .
C10 C10 C9 118.9(11) 2_675 .
C10 C10 C11 118.6(13) 2_675 2_675
C9 C10 C11 122.4(10) . 2_675
C12 C11 C10 121.1(10) . 2_675
C11 C12 C8 121.5(9) . .
C14A C15A C16A 117(3) . .
C14A C15A C15A 115(3) . 2_776
C16A C15A C15A 122(3) . 2_776
N1A C13A C14A 123(2) . .
C15A C14A C13A 117(3) . .
N1A C17A C16A 126.8(18) . .
N1B C17B C16B 121.9(19) . .
C15B C16B C17B 121(2) . .
C13B C14B C15B 126(3) . .
C14B C13B N1B 124(2) . .
C17A C16A C15A 121(2) . .
C17B N1B C13B 115.0(19) . .
C17B N1B Co1 124.3(15) . .
C13B N1B Co1 120.8(15) . .
C14B C15B C16B 112(3) . .
C14B C15B C15B 110(3) . 2_776
C16B C15B C15B 132(3) . 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.992(5) .
Co1 N1A 2.020(19) .
Co1 O2 2.027(5) 2_666
Co1 O4 2.070(7) 2_666
Co1 N1B 2.143(19) .
Co1 O3 2.178(7) .
Co1 Co1 2.839(2) 2_666
O1 C1 1.266(9) .
N1A C17A 1.32(3) .
N1A C13A 1.34(3) .
C1 O2 1.266(9) .
C1 C2 1.498(11) .
O2 Co1 2.027(5) 2_666
C2 C3 1.384(11) .
C2 C6 1.412(11) .
O3 C7 1.257(11) .
C3 C4 1.406(12) .
O4 C7 1.255(10) .
O4 Co1 2.070(7) 2_666
C4 C4 1.419(16) 2_765
C4 C5 1.427(11) 2_765
C5 C6 1.359(12) .
C5 C4 1.427(11) 2_765
C7 C8 1.491(13) .
C8 C9 1.398(12) .
C8 C12 1.400(14) .
C9 C10 1.411(14) .
C10 C10 1.40(2) 2_675
C10 C11 1.433(13) 2_675
C11 C12 1.335(14) .
C11 C10 1.433(13) 2_675
C15A C14A 1.38(4) .
C15A C16A 1.38(4) .
C15A C15A 1.70(6) 2_776
C13A C14A 1.46(4) .
C17A C16A 1.33(3) .
C17B N1B 1.28(3) .
C17B C16B 1.38(3) .
C16B C15B 1.37(3) .
C14B C13B 1.28(5) .
C14B C15B 1.29(5) .
C13B N1B 1.31(4) .
C15B C15B 1.53(5) 2_776
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.230 0.224 0.062 29 5 ' '
2 0.321 0.862 0.753 22 2 ' '
3 0.692 0.134 0.252 21 4 ' '
4 0.780 0.775 0.943 28 8 ' '
