#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:42:02 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175980 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/33/7223351.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_7223351
loop_
_publ_author_name
'Chisca, Diana'
'Croitor, Lilia'
'Petuhov, Oleg'
'Coropceanu, Eduard B.'
'Fonari, Marina S.'
_publ_section_title
;
 MOF-71 as a degradation product in single crystal to single crystal
 transformation of new three-dimensional Co(ii) 1,4-benzenedicarboxylate
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              38
_journal_paper_doi               10.1039/C5CE02094H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C11 H17 Co N O8'
_chemical_formula_sum            'C11 H17 Co N O8'
_chemical_formula_weight         350.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                112.883(8)
_cell_angle_beta                 91.057(7)
_cell_angle_gamma                105.877(9)
_cell_formula_units_Z            2
_cell_length_a                   7.8758(7)
_cell_length_b                   9.1877(10)
_cell_length_c                   11.3427(8)
_cell_measurement_reflns_used    1560
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6560
_cell_measurement_theta_min      3.6990
_cell_volume                     720.07(13)
_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_molecular_graphics    PLATON
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4242
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         3.095
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96340
_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            'light brown'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       prism
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0327P)²+0.0344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1994
_reflns_number_total             2664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02094h1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7223351--7223352.cif.'
_cod_original_cell_volume        720.07(12)
_cod_database_code               7223351
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 1.0000 0.0000 0.5000 0.01664(18) Uani 1 2 d S . P
Co2 Co 0.5000 0.0000 0.5000 0.01698(19) Uani 1 2 d S . P
N1 N 0.9457(4) 0.2366(4) 0.2549(3) 0.0337(8) Uani 1 1 d . . .
O1W O 0.7160(3) -0.1108(3) 0.4771(2) 0.0187(5) Uani 1 1 d D . .
H1W1 H 0.681(4) -0.159(4) 0.529(2) 0.028 Uiso 1 1 d D U .
H2W1 H 0.711(4) -0.187(3) 0.3988(18) 0.028 Uiso 1 1 d D U .
O2W O 0.6803(3) 0.2351(3) 0.5720(3) 0.0309(7) Uani 1 1 d D . .
H2W2 H 0.654(4) 0.326(3) 0.597(4) 0.046 Uiso 1 1 d D U .
H1W2 H 0.785(3) 0.242(4) 0.595(4) 0.046 Uiso 1 1 d D U .
O1 O 0.9819(3) 0.1799(3) 0.6779(2) 0.0268(6) Uani 1 1 d . . .
O2 O 1.2671(3) 0.3238(3) 0.7539(2) 0.0362(7) Uani 1 1 d . . .
O3 O 0.5003(3) -0.0139(3) 0.3156(2) 0.0283(6) Uani 1 1 d . . .
O4 O 0.3851(3) 0.1869(3) 0.3275(2) 0.0306(6) Uani 1 1 d . . .
O5 O 0.9633(3) 0.1558(3) 0.4181(2) 0.0323(7) Uani 1 1 d . . .
C1 C 1.1054(5) 0.2936(4) 0.7641(3) 0.0200(8) Uani 1 1 d . . .
C2 C 1.0501(4) 0.3977(4) 0.8864(3) 0.0202(8) Uani 1 1 d . . .
C3 C 0.8710(5) 0.3769(4) 0.9015(3) 0.0229(8) Uani 1 1 d . . .
H3 H 0.7835 0.2946 0.8353 0.027 Uiso 1 1 calc R U .
C4 C 1.1787(5) 0.5241(4) 0.9873(3) 0.0222(8) Uani 1 1 d . . .
H4 H 1.2991 0.5412 0.9791 0.027 Uiso 1 1 calc R U .
C5 C 0.4524(4) 0.0745(5) 0.2692(3) 0.0209(8) Uani 1 1 d . . .
C6 C 0.4776(4) 0.0378(4) 0.1296(3) 0.0204(8) Uani 1 1 d . . .
C7 C 0.4311(5) 0.1273(5) 0.0671(3) 0.0260(9) Uani 1 1 d . . .
H7 H 0.3846 0.2130 0.1117 0.031 Uiso 1 1 calc R U .
C8 C 0.5470(5) -0.0903(5) 0.0614(3) 0.0247(9) Uani 1 1 d . . .
H8 H 0.5787 -0.1514 0.1021 0.030 Uiso 1 1 calc R U .
C9 C 0.9802(5) 0.1389(5) 0.3050(4) 0.0321(10) Uani 1 1 d . . .
H9 H 1.0197 0.0516 0.2527 0.039 Uiso 1 1 calc R U .
C10 C 0.9797(6) 0.2155(6) 0.1251(4) 0.0491(13) Uani 1 1 d . . .
H10A H 1.0202 0.1201 0.0861 0.074 Uiso 1 1 calc R U .
H10B H 1.0696 0.3123 0.1285 0.074 Uiso 1 1 calc R U .
H10C H 0.8719 0.2000 0.0746 0.074 Uiso 1 1 calc R U .
C11 C 0.8790(6) 0.3721(5) 0.3273(4) 0.0465(12) Uani 1 1 d . . .
H11A H 0.9742 0.4747 0.3562 0.070 Uiso 1 1 calc R U .
H11B H 0.8324 0.3569 0.4007 0.070 Uiso 1 1 calc R U .
H11C H 0.7860 0.3750 0.2731 0.070 Uiso 1 1 calc R U .
O3WA O 0.5878(7) 0.5108(5) 0.6981(7) 0.0598(18) Uani 0.879(15) 1 d D . P
O3WB O 0.532(5) 0.475(4) 0.622(4) 0.0598(18) Uani 0.121(15) 1 d D . P
H2W3 H 0.603(5) 0.577(5) 0.651(4) 0.090 Uiso 1 1 d D U .
H1W3 H 0.472(3) 0.465(6) 0.691(4) 0.090 Uiso 1 1 d 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'
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
O5 Co1 O5 180.00(13) . 2_756
O5 Co1 O1 92.68(10) . 2_756
O5 Co1 O1 87.32(10) 2_756 2_756
O5 Co1 O1 87.33(10) . .
O5 Co1 O1 92.67(10) 2_756 .
O1 Co1 O1 180.00(12) 2_756 .
O5 Co1 O1W 90.45(9) . .
O5 Co1 O1W 89.54(9) 2_756 .
O1 Co1 O1W 91.67(9) 2_756 .
O1 Co1 O1W 88.33(9) . .
O5 Co1 O1W 89.54(9) . 2_756
O5 Co1 O1W 90.46(9) 2_756 2_756
O1 Co1 O1W 88.33(9) 2_756 2_756
O1 Co1 O1W 91.67(9) . 2_756
O1W Co1 O1W 180.00(14) . 2_756
O3 Co2 O3 180.00(14) 2_656 .
O3 Co2 O2W 91.10(11) 2_656 2_656
O3 Co2 O2W 88.90(11) . 2_656
O3 Co2 O2W 88.90(11) 2_656 .
O3 Co2 O2W 91.10(11) . .
O2W Co2 O2W 180.0 2_656 .
O3 Co2 O1W 90.47(9) 2_656 2_656
O3 Co2 O1W 89.53(9) . 2_656
O2W Co2 O1W 91.05(10) 2_656 2_656
O2W Co2 O1W 88.95(10) . 2_656
O3 Co2 O1W 89.53(9) 2_656 .
O3 Co2 O1W 90.47(9) . .
O2W Co2 O1W 88.95(10) 2_656 .
O2W Co2 O1W 91.05(10) . .
O1W Co2 O1W 180.0 2_656 .
C9 N1 C11 122.0(3) . .
C9 N1 C10 120.8(4) . .
C11 N1 C10 117.1(3) . .
Co1 O1W Co2 130.67(11) . .
C1 O1 Co1 129.3(2) . .
C5 O3 Co2 128.6(2) . .
C9 O5 Co1 126.3(3) . .
O2 C1 O1 124.7(3) . .
O2 C1 C2 118.5(3) . .
O1 C1 C2 116.8(3) . .
C3 C2 C4 118.0(3) . .
C3 C2 C1 121.5(3) . .
C4 C2 C1 120.4(3) . .
C4 C3 C2 121.2(3) 2_767 .
C3 C4 C2 120.8(3) 2_767 .
O3 C5 O4 125.8(3) . .
O3 C5 C6 115.9(3) . .
O4 C5 C6 118.3(3) . .
C7 C6 C8 118.9(3) . .
C7 C6 C5 121.6(3) . .
C8 C6 C5 119.4(3) . .
C6 C7 C8 120.7(4) . 2_655
C7 C8 C6 120.3(3) 2_655 .
O5 C9 N1 124.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.061(2) .
Co1 O5 2.061(2) 2_756
Co1 O1 2.090(2) 2_756
Co1 O1 2.090(2) .
Co1 O1W 2.153(2) .
Co1 O1W 2.153(2) 2_756
Co2 O3 2.046(2) 2_656
Co2 O3 2.046(2) .
Co2 O2W 2.063(2) 2_656
Co2 O2W 2.063(2) .
Co2 O1W 2.180(2) 2_656
Co2 O1W 2.180(2) .
N1 C9 1.314(5) .
N1 C11 1.442(5) .
N1 C10 1.449(5) .
O1 C1 1.268(4) .
O2 C1 1.244(4) .
O3 C5 1.253(4) .
O4 C5 1.252(4) .
O5 C9 1.245(4) .
C1 C2 1.499(5) .
C2 C3 1.394(5) .
C2 C4 1.402(4) .
C3 C4 1.375(5) 2_767
C4 C3 1.375(5) 2_767
C5 C6 1.515(4) .
C6 C7 1.386(5) .
C6 C8 1.394(5) .
C7 C8 1.387(4) 2_655
C8 C7 1.387(4) 2_655
O3WA O3WB 0.85(4) .
