#------------------------------------------------------------------------------
#$Date: 2021-01-07 05:47:45 +0100 (jue 07 de ene de 2021) $
#$Revision: 260663 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/71/7127126.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_7127126
loop_
_publ_author_name
'Gao, Yajun'
'Zhang, Mingxing'
'Chen, Cong'
'Zhang, Yong'
'Gu, Yuming'
'Wang, Qian'
'Zhang, Wenwei'
'Pan, Yi'
'Ma, Jing'
'Bai, Junfeng'
_publ_section_title
;
 A low symmetry cluster meets a low symmetry ligand to sharply boost MOF
 thermal stability.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11985
_journal_page_last               11988
_journal_paper_doi               10.1039/d0cc04543h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C13 H7 Co N O4'
_chemical_formula_sum            'C13 H7 Co N O4'
_chemical_formula_weight         300.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-04 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 108.79(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   10.696(2)
_cell_length_b                   13.078(3)
_cell_length_c                   12.460(2)
_cell_measurement_reflns_used    7741
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      53.93
_cell_measurement_theta_min      3.79
_cell_volume                     1650.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13659
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.047
_diffrn_reflns_theta_min         4.391
_exptl_absorpt_coefficient_mu    5.755
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0336
_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)+(0.0001P)²+3.5418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2654
_reflns_number_total             3039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04543h2.cif
_cod_data_source_block           1_a_sq_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127124--7127126.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127126
_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+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.11149(3) 0.43121(3) 0.46025(3) 0.01945(12) Uani 1 1 d . . . . .
N1 N 0.7800(2) 0.30770(16) 0.48347(19) 0.0213(5) Uani 1 1 d . . . . .
O1 O 0.22440(19) -0.00963(14) 0.18884(16) 0.0285(4) Uani 1 1 d . . . . .
O2 O 0.04616(18) 0.08947(15) 0.12680(16) 0.0281(5) Uani 1 1 d . . . . .
O3 O 0.01374(17) 0.35721(15) 0.40032(17) 0.0272(4) Uani 1 1 d . . . . .
O4 O 0.18717(17) 0.46428(14) 0.45807(16) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.8387(3) 0.2317(2) 0.5537(3) 0.0335(7) Uani 1 1 d . . . . .
H1 H 0.9321 0.2326 0.5866 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7694(3) 0.1525(3) 0.5803(3) 0.0469(9) Uani 1 1 d . . . . .
H2 H 0.8139 0.1006 0.6318 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6344(3) 0.1498(2) 0.5305(3) 0.0398(8) Uani 1 1 d . . . . .
H3 H 0.5845 0.0957 0.5474 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5718(3) 0.2262(2) 0.4562(2) 0.0245(6) Uani 1 1 d . . . . .
C5 C 0.6489(2) 0.3041(2) 0.4355(2) 0.0225(6) Uani 1 1 d . . . . .
H5 H 0.6067 0.3573 0.3849 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4255(2) 0.2272(2) 0.4023(2) 0.0229(6) Uani 1 1 d . . . . .
C7 C 0.3624(3) 0.1474(2) 0.3311(2) 0.0235(6) Uani 1 1 d . . . . .
H7 H 0.4124 0.0920 0.3171 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2259(3) 0.1493(2) 0.2805(2) 0.0220(6) Uani 1 1 d . . . . .
C9 C 0.1523(3) 0.2258(2) 0.3073(2) 0.0221(6) Uani 1 1 d . . . . .
H9 H 0.0587 0.2248 0.2758 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2144(3) 0.3043(2) 0.3800(2) 0.0217(6) Uani 1 1 d . . . . .
C11 C 0.3503(3) 0.3066(2) 0.4245(2) 0.0245(6) Uani 1 1 d . . . . .
H11 H 0.3928 0.3625 0.4704 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1609(3) 0.0705(2) 0.1936(2) 0.0232(6) Uani 1 1 d . . . . .
C13 C 0.1323(3) 0.3818(2) 0.4151(2) 0.0224(6) Uani 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 0.0137 0.0067 '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 -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
_geom_angle_publ_flag
O3 Co1 O1 96.73(8) . 2 ?
O3 Co1 O4 161.39(8) . 3_566 ?
O1 Co1 O4 89.21(8) 2 3_566 ?
O3 Co1 N1 98.60(9) . 1_455 ?
O1 Co1 N1 103.44(9) 2 1_455 ?
O4 Co1 N1 97.12(8) 3_566 1_455 ?
O3 Co1 O2 83.75(8) . 4_566 ?
O1 Co1 O2 162.48(8) 2 4_566 ?
O4 Co1 O2 85.35(8) 3_566 4_566 ?
N1 Co1 O2 93.76(9) 1_455 4_566 ?
O3 Co1 Co1 81.39(6) . 3_566 ?
O1 Co1 Co1 105.06(6) 2 3_566 ?
O4 Co1 Co1 80.04(6) 3_566 3_566 ?
N1 Co1 Co1 151.30(7) 1_455 3_566 ?
O2 Co1 Co1 57.60(6) 4_566 3_566 ?
C5 N1 C1 118.0(2) . . ?
C5 N1 Co1 121.44(18) . 1_655 ?
C1 N1 Co1 120.39(18) . 1_655 ?
C12 O1 Co1 100.96(17) . 2_545 ?
C12 O2 Co1 150.56(19) . 4_565 ?
C13 O3 Co1 126.09(18) . . ?
C13 O4 Co1 125.75(17) . 3_566 ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C6 121.4(3) . . ?
C5 C4 C6 120.7(2) . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C11 C6 C7 119.4(2) . . ?
C11 C6 C4 120.4(2) . . ?
C7 C6 C4 120.2(2) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 C12 120.5(2) . . ?
C7 C8 C12 119.4(2) . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 C13 120.6(2) . . ?
C9 C10 C13 119.3(2) . . ?
C10 C11 C6 120.3(2) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
O2 C12 O1 123.7(3) . . ?
O2 C12 C8 117.9(2) . . ?
O1 C12 C8 118.4(2) . . ?
O4 C13 O3 126.0(2) . . ?
O4 C13 C10 117.8(2) . . ?
O3 C13 C10 116.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.983(2) . ?
Co1 O1 2.016(2) 2 ?
Co1 O4 2.0223(19) 3_566 ?
Co1 N1 2.063(2) 1_455 ?
Co1 O2 2.229(2) 4_566 ?
Co1 Co1 2.8957(12) 3_566 ?
N1 C5 1.336(3) . ?
N1 C1 1.339(4) . ?
N1 Co1 2.063(2) 1_655 ?
O1 C12 1.261(3) . ?
O1 Co1 2.016(2) 2_545 ?
O2 C12 1.265(3) . ?
O2 Co1 2.229(2) 4_565 ?
O3 C13 1.263(3) . ?
O4 C13 1.262(3) . ?
O4 Co1 2.0223(19) 3_566 ?
C1 C2 1.375(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C6 1.490(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.395(4) . ?
C6 C7 1.395(4) . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(4) . ?
C8 C12 1.494(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 C13 1.495(4) . ?
C11 H11 0.9500 . ?
