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#$Date: 2022-03-03 23:15:56 +0200 (Thu, 03 Mar 2022) $
#$Revision: 273269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519362.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_4519362
loop_
_publ_author_name
'D'souza, Luann R.'
'Harmalkar, Nikita N.'
'Harmalkar, Sarvesh S.'
'Tayade, Sakharam B.'
'Dhuri, Sunder N.'
_publ_section_title
;
 Construction of Pyrazine-Appended 1D and 3D Cobalt(II) Succinate
 Coordination Polymers: Influence of Solvent on Architectures and
 Applications in Gas Adsorption and NAC Detection.
;
_journal_issue                   7
_journal_name_full               'ACS omega'
_journal_page_first              5698
_journal_page_last               5712
_journal_paper_doi               10.1021/acsomega.1c05216
_journal_volume                  7
_journal_year                    2022
_chemical_formula_sum            'C8 H16 Co N2 O8'
_chemical_formula_weight         327.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.316(4)
_cell_length_b                   7.114(3)
_cell_length_c                   9.458(4)
_cell_measurement_reflns_used    5057
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.92
_cell_volume                     694.1(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.922
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       needle
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6457
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0357
_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)+(0.0273P)²+0.7915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                798
_reflns_number_total             924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c05216_si_004.cif
_cod_data_source_block           03
_cod_database_code               4519362
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, 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 0.500000 0.500000 0.500000 0.01565(16) Uani 1 4 d S T P . .
N1 N 0.5002(2) 0.1956(3) 0.500000 0.0211(5) Uani 1 2 d S T P . .
C1 C 0.5003(2) 0.0974(3) 0.3799(2) 0.0257(4) Uani 1 1 d . . . . .
H1 H 0.500741 0.161184 0.294088 0.031 Uiso 1 1 calc R U . . .
O1 O 0.64301(17) 0.5097(3) 0.65176(19) 0.0350(4) Uani 1 1 d . . . . .
H1A H 0.694(3) 0.586(5) 0.6312(19) 0.053 Uiso 1 1 calc R U . . .
O2 O 0.81343(16) 0.7870(2) 0.61753(17) 0.0342(4) Uani 1 1 d . . . . .
C2 C 0.8445(3) 0.8549(5) 0.500000 0.0298(7) Uani 1 2 d S T P . .
C3 C 0.9296(3) 1.0302(5) 0.500000 0.0362(8) Uani 1 2 d S T P . .
H3A H 0.911554 1.105606 0.416847 0.043 Uiso 0.5 1 calc R U P . .
H3AB H 0.911554 1.105606 0.583153 0.043 Uiso 0.5 1 calc R U P . .
H2 H 0.661(3) 0.442(5) 0.713(3) 0.050(9) Uiso 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 0.0033 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
_geom_angle_publ_flag
O1 Co1 O1 91.63(11) 5_666 6_556 ?
O1 Co1 O1 88.37(11) 5_666 2_665 ?
O1 Co1 O1 180.0 6_556 2_665 ?
O1 Co1 O1 180.0 5_666 . ?
O1 Co1 O1 88.37(11) 6_556 . ?
O1 Co1 O1 91.63(11) 2_665 . ?
O1 Co1 N1 91.88(7) 5_666 5_666 ?
O1 Co1 N1 88.12(7) 6_556 5_666 ?
O1 Co1 N1 91.88(7) 2_665 5_666 ?
O1 Co1 N1 88.12(7) . 5_666 ?
O1 Co1 N1 88.12(7) 5_666 . ?
O1 Co1 N1 91.88(7) 6_556 . ?
O1 Co1 N1 88.12(7) 2_665 . ?
O1 Co1 N1 91.88(7) . . ?
N1 Co1 N1 180.0 5_666 . ?
C1 N1 C1 116.8(2) 6_556 . ?
C1 N1 Co1 121.59(12) 6_556 . ?
C1 N1 Co1 121.59(12) . . ?
N1 C1 C1 121.59(12) . 2_655 ?
N1 C1 H1 119.2 . . ?
C1 C1 H1 119.2 2_655 . ?
Co1 O1 H1A 109.5 . . ?
Co1 O1 H2 132(2) . . ?
H1A O1 H2 117.2 . . ?
O2 C2 O2 124.9(3) 6_556 . ?
O2 C2 C3 117.54(14) 6_556 . ?
O2 C2 C3 117.54(14) . . ?
C3 C3 C2 108.6(4) 5_776 . ?
C3 C3 H3A 110.0 5_776 . ?
C2 C3 H3A 110.0 . . ?
C3 C3 H3AB 110.0 5_776 . ?
C2 C3 H3AB 110.0 . . ?
H3A C3 H3AB 108.3 . . ?
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 O1 2.0593(17) 5_666 ?
Co1 O1 2.0593(17) 6_556 ?
Co1 O1 2.0593(17) 2_665 ?
Co1 O1 2.0594(17) . ?
Co1 N1 2.166(2) 5_666 ?
Co1 N1 2.166(2) . ?
N1 C1 1.333(2) 6_556 ?
N1 C1 1.333(2) . ?
C1 C1 1.386(4) 2_655 ?
C1 H1 0.9300 . ?
O1 H1A 0.78(3) . ?
O1 H2 0.78(3) . ?
O2 C2 1.254(2) . ?
C2 C3 1.525(4) . ?
C3 C3 1.514(7) 5_776 ?
C3 H3A 0.9700 . ?
C3 H3AB 0.9700 . ?
