#------------------------------------------------------------------------------
#$Date: 2021-08-03 07:58:55 +0300 (Tue, 03 Aug 2021) $
#$Revision: 267911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243338.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_7243338
loop_
_publ_author_name
'Hsieh, Yi-Ting'
'Huang, Ssu-Chia'
'Lu, Shih-I.'
'Wang, Hsiao-Hsun'
'Chang, Tsai-Wen'
'Wang, Chih-Chieh'
'Lee, Gene-Hsiang'
'Chuang, Yu-Chun'
_publ_section_title
;
 Electrochemical characterization of and theoretical insight into a series
 of 2D MOFs, [M(bipy)(C4O4)(H2O)2]·3H2O (M = Mn (1), Fe (2), Co (3)
 and Zn (4)), for chemical sensing applications
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              26516
_journal_page_last               26522
_journal_paper_doi               10.1039/D1RA04622E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C14 H18 Co N2 O9'
_chemical_formula_weight         417.23
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-23 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0405(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8828(7)
_cell_length_b                   11.3176(4)
_cell_length_c                   8.0387(3)
_cell_measurement_reflns_used    8918
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      3.11
_cell_volume                     1713.66(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4887
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.814
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.304
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0710
_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)+(0.0110P)²+6.6363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4632
_reflns_number_total             4887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04622e2.cif
_cod_data_source_block           ic19482_5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243338
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.953
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 1.000000 1.500000 0.500000 0.00730(16) Uani 1 2 d S . P . .
Co2 Co 0.500000 1.000000 0.000000 0.00686(16) Uani 1 2 d S . P . .
O1 O 0.96477(15) 1.5512(3) 0.7316(3) 0.0095(5) Uani 1 1 d . . . . .
O2 O 0.93006(17) 1.6503(3) 1.0881(4) 0.0122(6) Uani 1 1 d . . . . .
O3 O 0.45511(15) 1.0339(3) 0.2306(3) 0.0087(5) Uani 1 1 d . . . . .
O4 O 0.42611(16) 1.1438(3) 0.5881(4) 0.0124(6) Uani 1 1 d . . . . .
O5 O 1.04466(17) 1.3468(3) 0.5888(4) 0.0124(6) Uani 1 1 d D . . . .
H5A H 1.057(3) 1.292(3) 0.530(4) 0.019 Uiso 1 1 d D U . . .
H5B H 1.058(3) 1.335(4) 0.687(2) 0.019 Uiso 1 1 d D U . . .
O6 O 0.54447(18) 0.8432(3) 0.0863(4) 0.0140(6) Uani 1 1 d D . . . .
H6A H 0.562(3) 0.787(3) 0.035(5) 0.021 Uiso 1 1 d D U . . .
H6B H 0.558(3) 0.838(4) 0.187(2) 0.021 Uiso 1 1 d D U . . .
O7 O 0.6826(2) 0.6350(4) 0.2476(5) 0.0270(8) Uani 1 1 d D . . . .
H7A H 0.6403(12) 0.617(6) 0.254(7) 0.041 Uiso 1 1 d D U . . .
H7B H 0.697(3) 0.675(5) 0.330(5) 0.041 Uiso 1 1 d D U . . .
O8 O 0.7528(2) 0.7249(3) -0.0144(5) 0.0285(8) Uani 1 1 d D . . . .
H8A H 0.781(3) 0.766(5) 0.045(6) 0.043 Uiso 1 1 d D U . . .
H8B H 0.729(3) 0.685(5) 0.047(6) 0.043 Uiso 1 1 d D U . . .
O9 O 0.82209(19) 0.8691(4) 0.2214(5) 0.0255(8) Uani 1 1 d D . . . .
H9A H 0.8647(10) 0.881(6) 0.209(7) 0.038 Uiso 1 1 d D U . . .
H9B H 0.817(3) 0.842(6) 0.316(4) 0.038 Uiso 1 1 d D U . . .
N1 N 0.89961(18) 1.4051(3) 0.4246(4) 0.0102(6) Uani 1 1 d . . . . .
N2 N 0.59336(18) 1.0898(3) 0.1062(4) 0.0091(6) Uani 1 1 d . . . . .
C1 C 0.9858(2) 1.5223(3) 0.8782(5) 0.0069(7) Uani 1 1 d . U . . .
C2 C 0.9682(2) 1.5675(4) 1.0409(5) 0.0114(8) Uani 1 1 d . . . . .
C3 C 0.4794(2) 1.0159(3) 0.3778(4) 0.0060(7) Uani 1 1 d . U . . .
C4 C 0.4663(2) 1.0651(3) 0.5407(4) 0.0061(7) Uani 1 1 d . . . . .
C5 C 0.8442(2) 1.4598(4) 0.3424(5) 0.0136(8) Uani 1 1 d . . . . .
H5 H 0.846854 1.542753 0.325396 0.016 Uiso 1 1 calc R U . . .
C6 C 0.7834(2) 1.4005(4) 0.2813(5) 0.0141(8) Uani 1 1 d . . . . .
H6 H 0.745228 1.442906 0.226011 0.017 Uiso 1 1 calc R U . . .
C7 C 0.7786(2) 1.2779(4) 0.3017(5) 0.0110(8) Uani 1 1 d . . . . .
C8 C 0.8362(2) 1.2220(3) 0.3824(6) 0.0153(8) Uani 1 1 d . . . . .
H8 H 0.835846 1.138748 0.397529 0.018 Uiso 1 1 calc R U . . .
C9 C 0.8944(2) 1.2875(4) 0.4411(6) 0.0164(8) Uani 1 1 d . . . . .
H9 H 0.933190 1.246703 0.496639 0.020 Uiso 1 1 calc R U . . .
C10 C 0.6587(2) 1.0411(4) 0.1099(5) 0.0101(7) Uani 1 1 d . . . . .
H10 H 0.663005 0.963687 0.066059 0.012 Uiso 1 1 calc R U . . .
C11 C 0.7192(2) 1.0970(4) 0.1733(5) 0.0133(8) Uani 1 1 d . . . . .
H11 H 0.763834 1.058002 0.175056 0.016 Uiso 1 1 calc R U . . .
C12 C 0.7146(2) 1.2124(4) 0.2356(5) 0.0094(7) Uani 1 1 d . . . . .
C13 C 0.6469(2) 1.2643(3) 0.2290(5) 0.0128(8) Uani 1 1 d . . . . .
H13 H 0.641046 1.342777 0.267682 0.015 Uiso 1 1 calc R U . . .
C14 C 0.5894(2) 1.2005(4) 0.1660(5) 0.0120(7) Uani 1 1 d . . . . .
H14 H 0.543897 1.236597 0.164572 0.014 Uiso 1 1 calc R 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
_geom_angle_publ_flag
O5 Co1 O5 180.0 . 3_786 ?
O5 Co1 O1 85.80(12) . 3_786 ?
O5 Co1 O1 94.20(12) 3_786 3_786 ?
O5 Co1 O1 94.20(12) . . ?
O5 Co1 O1 85.80(12) 3_786 . ?
O1 Co1 O1 180.00(6) 3_786 . ?
O5 Co1 N1 89.51(13) . 3_786 ?
O5 Co1 N1 90.48(13) 3_786 3_786 ?
O1 Co1 N1 93.30(12) 3_786 3_786 ?
O1 Co1 N1 86.70(12) . 3_786 ?
O5 Co1 N1 90.49(13) . . ?
O5 Co1 N1 89.51(13) 3_786 . ?
O1 Co1 N1 86.70(12) 3_786 . ?
O1 Co1 N1 93.30(12) . . ?
N1 Co1 N1 180.00(9) 3_786 . ?
O6 Co2 O6 180.0 3_675 . ?
O6 Co2 O3 92.28(12) 3_675 3_675 ?
O6 Co2 O3 87.73(12) . 3_675 ?
O6 Co2 O3 87.73(12) 3_675 . ?
O6 Co2 O3 92.27(12) . . ?
O3 Co2 O3 180.0 3_675 . ?
O6 Co2 N2 88.31(13) 3_675 3_675 ?
O6 Co2 N2 91.69(13) . 3_675 ?
O3 Co2 N2 86.27(12) 3_675 3_675 ?
O3 Co2 N2 93.73(12) . 3_675 ?
O6 Co2 N2 91.69(13) 3_675 . ?
O6 Co2 N2 88.31(13) . . ?
O3 Co2 N2 93.73(12) 3_675 . ?
O3 Co2 N2 86.27(12) . . ?
N2 Co2 N2 180.0 3_675 . ?
C1 O1 Co1 131.2(3) . . ?
C3 O3 Co2 130.6(3) . . ?
C9 N1 C5 116.4(4) . . ?
C9 N1 Co1 121.2(3) . . ?
C5 N1 Co1 121.9(3) . . ?
C14 N2 C10 116.5(3) . . ?
C14 N2 Co2 121.0(3) . . ?
C10 N2 Co2 122.4(3) . . ?
O1 C1 C2 137.4(4) . 3_787 ?
O1 C1 C2 132.0(4) . . ?
C2 C1 C2 90.6(3) 3_787 . ?
O2 C2 C1 136.1(4) . 3_787 ?
O2 C2 C1 134.5(4) . . ?
C1 C2 C1 89.4(3) 3_787 . ?
O3 C3 C4 135.2(3) . . ?
O3 C3 C4 135.1(4) . 3_676 ?
C4 C3 C4 89.7(3) . 3_676 ?
O4 C4 C3 133.8(3) . . ?
O4 C4 C3 135.9(4) . 3_676 ?
C3 C4 C3 90.3(3) . 3_676 ?
N1 C5 C6 123.0(4) . . ?
C5 C6 C7 119.8(4) . . ?
C8 C7 C6 116.9(4) . . ?
C8 C7 C12 122.3(3) . . ?
C6 C7 C12 120.7(4) . . ?
C9 C8 C7 119.8(4) . . ?
N1 C9 C8 124.1(4) . . ?
N2 C10 C11 123.8(4) . . ?
C10 C11 C12 119.3(4) . . ?
C11 C12 C13 117.1(4) . . ?
C11 C12 C7 121.5(3) . . ?
C13 C12 C7 121.4(3) . . ?
C14 C13 C12 119.3(4) . . ?
N2 C14 C13 124.0(4) . . ?
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 O5 2.035(3) . ?
Co1 O5 2.035(3) 3_786 ?
Co1 O1 2.102(3) 3_786 ?
Co1 O1 2.102(3) . ?
Co1 N1 2.225(3) 3_786 ?
Co1 N1 2.225(3) . ?
Co2 O6 2.062(3) 3_675 ?
Co2 O6 2.063(3) . ?
Co2 O3 2.126(3) 3_675 ?
Co2 O3 2.126(3) . ?
Co2 N2 2.158(3) 3_675 ?
Co2 N2 2.158(3) . ?
O1 C1 1.260(5) . ?
O2 C2 1.257(5) . ?
O3 C3 1.255(5) . ?
O4 C4 1.247(5) . ?
N1 C9 1.343(5) . ?
N1 C5 1.348(6) . ?
N2 C14 1.345(5) . ?
N2 C10 1.349(5) . ?
C1 C2 1.460(6) 3_787 ?
C1 C2 1.464(5) . ?
C3 C4 1.460(5) . ?
C3 C4 1.492(5) 3_676 ?
C5 C6 1.390(6) . ?
C6 C7 1.401(6) . ?
C7 C8 1.381(6) . ?
C7 C12 1.483(5) . ?
C8 C9 1.380(6) . ?
C10 C11 1.374(6) . ?
C11 C12 1.403(6) . ?
C12 C13 1.405(5) . ?
C13 C14 1.372(5) . ?
