#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:42:02 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175980 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/33/7223352.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_7223352
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_sum            'C11 H11 Co N O5'
_chemical_formula_weight         296.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.228(5)
_cell_length_b                   7.240(4)
_cell_length_c                   8.874(4)
_cell_measurement_reflns_used    135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.0340
_cell_measurement_theta_min      3.6160
_cell_volume                     1235.4(9)
_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_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1818
_diffrn_reflns_av_unetI/netI     0.2214
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1626
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.964
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_min         3.632
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46325
_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            pink
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.989
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         607
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.2033
_refine_ls_R_factor_gt           0.1264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2807
_refine_ls_wR_factor_ref         0.3300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                273
_reflns_number_total             607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02094h1.cif
_cod_data_source_block           MOF_71_thermal_stress
_cod_depositor_comments
'Adding full bibliography for 7223351--7223352.cif.'
_cod_database_code               7223352
_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+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.0000 0.0000 0.5000 0.0437(13) Uani 1 4 d S T P
O1 O 0.0783(4) -0.0970(13) 0.3637(11) 0.070(3) Uani 1 1 d . . .
O2 O 0.0000 0.2500 0.3624(17) 0.039(4) Uani 1 4 d S T P
C1 C 0.1051(9) -0.2500 0.345(2) 0.048(5) Uani 1 2 d S T P
C2 C 0.1811(9) -0.2500 0.296(2) 0.063(6) Uani 1 2 d S T P
C3 C 0.2149(7) -0.417(2) 0.275(2) 0.092(6) Uani 1 1 d . . .
H3 H 0.1919 -0.5273 0.2930 0.111 Uiso 1 1 calc R U .
N1 N 0.0000 0.2500 0.108(3) 0.087(9) Uani 1 4 d DS T P
C4 C -0.027(2) 0.2500 0.237(4) 0.050(10) Uani 0.5 2 d S T P
C5 C 0.0791(10) 0.2500 0.105(6) 0.11(2) Uani 0.5 2 d DS T P
C6 C -0.029(4) 0.2500 -0.042(5) 0.14(3) Uani 0.5 2 d S TU P
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
O1 Co1 O1 94.2(5) . 11
O1 Co1 O1 85.8(5) . 3_556
O1 Co1 O1 180.0(5) 11 3_556
O1 Co1 O1 180.0(3) . 9_556
O1 Co1 O1 85.8(5) 11 9_556
O1 Co1 O1 94.2(5) 3_556 9_556
O1 Co1 O2 87.4(3) . .
O1 Co1 O2 87.4(3) 11 .
O1 Co1 O2 92.6(3) 3_556 .
O1 Co1 O2 92.6(3) 9_556 .
O1 Co1 O2 92.6(3) . 9_556
O1 Co1 O2 92.6(3) 11 9_556
O1 Co1 O2 87.4(3) 3_556 9_556
O1 Co1 O2 87.4(3) 9_556 9_556
O2 Co1 O2 180.0 . 9_556
C1 O1 Co1 133.9(10) . .
C4 O2 C4 50(3) 2 .
C4 O2 Co1 120.5(5) 2 2
C4 O2 Co1 120.5(5) . 2
C4 O2 Co1 120.5(5) 2 .
C4 O2 Co1 120.5(5) . .
Co1 O2 Co1 112.0(6) 2 .
O1 C1 O1 127.8(17) 12 .
O1 C1 C2 116.1(9) 12 .
O1 C1 C2 116.1(9) . .
C3 C2 C3 121.4(18) 12 .
C3 C2 C1 119.3(9) 12 .
C3 C2 C1 119.3(9) . .
C2 C3 C3 119.3(9) . 8_545
C4 N1 C4 49(4) 2 .
C4 N1 C6 178(4) 2 .
C4 N1 C6 133(4) . .
C4 N1 C6 133(4) 2 2
C4 N1 C6 178(4) . 2
C6 N1 C6 45(6) . 2
C4 N1 C5 116(4) 2 2
C4 N1 C5 67(3) . 2
C6 N1 C5 66(4) . 2
C6 N1 C5 112(4) 2 2
C4 N1 C5 67(3) 2 .
C4 N1 C5 116(4) . .
C6 N1 C5 112(4) . .
C6 N1 C5 66(4) 2 .
C5 N1 C5 178(5) 2 .
C4 C4 N1 66(2) 2 .
C4 C4 O2 65.0(17) 2 .
N1 C4 O2 131(3) . .
C4 C4 C5 130.6(18) 2 2
N1 C4 C5 65.1(19) . 2
O2 C4 C5 164(3) . 2
C4 C5 C6 103(3) 2 2
C4 C5 N1 48.3(19) 2 .
C6 C5 N1 55(3) 2 .
C6 C6 N1 67(3) 2 .
C6 C6 C5 126(2) 2 2
N1 C6 C5 58.9(19) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.054(8) .
Co1 O1 2.055(8) 11
Co1 O1 2.055(8) 3_556
Co1 O1 2.055(8) 9_556
Co1 O2 2.183(8) .
Co1 O2 2.183(8) 9_556
O1 C1 1.234(11) .
O2 C4 1.23(4) 2
O2 C4 1.23(4) .
O2 Co1 2.183(8) 2
C1 O1 1.234(11) 12
C1 C2 1.52(2) .
C2 C3 1.383(16) 12
C2 C3 1.383(16) .
C3 C3 1.42(3) 8_545
N1 C4 1.25(4) 2
N1 C4 1.25(4) .
N1 C6 1.45(5) .
N1 C6 1.45(5) 2
N1 C5 1.52(2) 2
N1 C5 1.52(2) .
C4 C4 1.04(8) 2
C4 C5 1.54(5) 2
C5 C4 1.54(5) 2
C5 C6 1.63(7) 2
C6 C6 1.11(15) 2
C6 C5 1.63(7) 2
