#------------------------------------------------------------------------------
#$Date: 2020-09-12 04:33:15 +0300 (Sat, 12 Sep 2020) $
#$Revision: 256372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241223.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_7241223
loop_
_publ_author_name
'Liu, Hou-Ting'
'Li, Rong-Yun'
'Lu, Jing'
'Liu, Zhiliang'
'Wang, Suna'
'Tian, Haiquan'
_publ_section_title
;
 Proton conduction studies on four porous and nonporous coordination
 polymers with different acidity and water uptake
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01197E
_journal_year                    2020
_chemical_formula_sum            'C15.5 H15 Cd0 Co0.5 N O6'
_chemical_formula_weight         340.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-06 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.812(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8925(19)
_cell_length_b                   11.1228(13)
_cell_length_c                   18.0572(18)
_cell_measurement_reflns_used    1423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5620
_cell_measurement_theta_min      4.8900
_cell_volume                     2989.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 '
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.249
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_min         4.901
_exptl_absorpt_coefficient_mu    5.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00053(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0464
_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)+(0.0530P)²+1.2484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2146
_reflns_number_total             2680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01197e2.cif
_cod_data_source_block           exp_10853
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C15.50 H15 Cd0 Co0.50 N O6'
_cod_database_code               7241223
_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   0.579
_shelx_estimated_absorpt_t_max   0.603
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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 0.750000 0.250000 0.500000 0.0240(2) Uani 1 2 d S U P . .
N1 N 0.85712(17) 0.2441(2) 0.58780(14) 0.0294(6) Uani 1 1 d . U . . .
O1 O 0.66017(14) 0.1929(2) 0.58359(11) 0.0348(5) Uani 1 1 d . U . . .
H1C H 0.677826 0.125616 0.600918 0.052 Uiso 1 1 d R U . . .
H1D H 0.660366 0.244787 0.618188 0.052 Uiso 1 1 d R U . . .
O2 O 0.71808(15) 0.42619(19) 0.52103(11) 0.0322(5) Uani 1 1 d . U . . .
O3 O 0.67607(17) 0.4220(2) 0.63892(11) 0.0427(6) Uani 1 1 d . U . . .
O4 O 0.75289(19) 0.8350(2) 0.74236(12) 0.0485(7) Uani 1 1 d . U . . .
H4 H 0.772339 0.884527 0.772436 0.073 Uiso 1 1 calc R U . . .
O5 O 0.69140(18) 0.9970(2) 0.68868(11) 0.0446(6) Uani 1 1 d . U . . .
O6 O 0.58813(15) 0.83296(19) 0.43983(11) 0.0360(6) Uani 1 1 d . U . . .
C1 C 0.8690(2) 0.1443(3) 0.62819(17) 0.0348(8) Uani 1 1 d . U . . .
H1A H 0.838039 0.075570 0.613036 0.042 Uiso 1 1 calc R U . . .
C2 C 0.9241(2) 0.1364(3) 0.69074(17) 0.0342(8) Uani 1 1 d . U . . .
H2 H 0.929984 0.063958 0.716103 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9709(2) 0.2378(3) 0.71576(16) 0.0287(7) Uani 1 1 d . U . . .
C4 C 0.9602(2) 0.3416(3) 0.67295(18) 0.0354(8) Uani 1 1 d . U . . .
H4A H 0.991172 0.411418 0.686195 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9033(2) 0.3405(3) 0.61055(18) 0.0348(8) Uani 1 1 d . U . . .
H5 H 0.897099 0.410915 0.583122 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6911(2) 0.4756(3) 0.57923(15) 0.0278(7) Uani 1 1 d . U . . .
C7 C 0.67394(19) 0.6087(3) 0.57501(15) 0.0253(6) Uani 1 1 d . U . . .
C8 C 0.6956(2) 0.6832(3) 0.63414(15) 0.0269(7) Uani 1 1 d . U . . .
H8 H 0.718402 0.651229 0.678468 0.032 Uiso 1 1 calc R U . . .
C9 C 0.68290(19) 0.8067(3) 0.62654(15) 0.0257(7) Uani 1 1 d . U . . .
C10 C 0.7083(2) 0.8909(3) 0.68817(16) 0.0301(7) Uani 1 1 d . U . . .
C11 C 0.6459(2) 0.8545(3) 0.56121(15) 0.0271(7) Uani 1 1 d . U . . .
H11 H 0.636382 0.936881 0.557000 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6233(2) 0.7790(3) 0.50239(16) 0.0276(7) Uani 1 1 d . U . . .
C13 C 0.6380(2) 0.6562(3) 0.50911(15) 0.0289(7) Uani 1 1 d . U . . .
H13 H 0.623792 0.605426 0.469509 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5632(2) 0.7548(3) 0.37989(16) 0.0307(7) Uani 1 1 d . U . . .
H14A H 0.515177 0.701685 0.394317 0.037 Uiso 1 1 calc R U . . .
H14B H 0.614177 0.706052 0.366442 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5324(2) 0.8312(3) 0.31523(15) 0.0299(7) Uani 1 1 d . U . . .
H15A H 0.581654 0.881659 0.300006 0.036 Uiso 1 1 calc R U . . .
H15B H 0.483964 0.883219 0.330176 0.036 Uiso 1 1 calc R U . . .
C16 C 0.500000 0.7535(4) 0.250000 0.0329(10) Uani 1 2 d S TU P . .
H16A H 0.451301 0.702288 0.265396 0.039 Uiso 0.5 1 calc R U P . .
H16B H 0.548699 0.702287 0.234605 0.039 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O2 Co1 O2 180.00(11) 7_656 . ?
O2 Co1 O1 90.06(9) 7_656 . ?
O2 Co1 O1 89.94(9) . . ?
O2 Co1 O1 89.94(9) 7_656 7_656 ?
O2 Co1 O1 90.06(9) . 7_656 ?
O1 Co1 O1 180.0 . 7_656 ?
O2 Co1 N1 93.54(9) 7_656 7_656 ?
O2 Co1 N1 86.46(9) . 7_656 ?
O1 Co1 N1 93.52(9) . 7_656 ?
O1 Co1 N1 86.48(9) 7_656 7_656 ?
O2 Co1 N1 86.46(9) 7_656 . ?
O2 Co1 N1 93.54(9) . . ?
O1 Co1 N1 86.48(9) . . ?
O1 Co1 N1 93.52(9) 7_656 . ?
N1 Co1 N1 180.0 7_656 . ?
C5 N1 C1 116.2(3) . . ?
C5 N1 Co1 123.4(2) . . ?
C1 N1 Co1 119.7(2) . . ?
C6 O2 Co1 130.6(2) . . ?
C12 O6 C14 116.3(2) . . ?
N1 C1 C2 124.5(3) . . ?
C1 C2 C3 119.6(3) . . ?
C2 C3 C4 116.3(3) . . ?
C2 C3 C3 122.8(2) . 2_756 ?
C4 C3 C3 120.91(19) . 2_756 ?
C5 C4 C3 119.8(3) . . ?
N1 C5 C4 123.6(3) . . ?
O3 C6 O2 125.3(3) . . ?
O3 C6 C7 118.3(3) . . ?
O2 C6 C7 116.4(3) . . ?
C8 C7 C13 120.5(3) . . ?
C8 C7 C6 121.0(3) . . ?
C13 C7 C6 118.5(3) . . ?
C7 C8 C9 119.2(3) . . ?
C11 C9 C8 120.6(3) . . ?
C11 C9 C10 118.4(3) . . ?
C8 C9 C10 121.0(3) . . ?
O5 C10 O4 123.7(3) . . ?
O5 C10 C9 124.8(3) . . ?
O4 C10 C9 111.5(3) . . ?
C12 C11 C9 119.9(3) . . ?
O6 C12 C11 116.4(3) . . ?
O6 C12 C13 123.9(3) . . ?
C11 C12 C13 119.7(3) . . ?
C12 C13 C7 120.2(3) . . ?
O6 C14 C15 108.1(2) . . ?
C14 C15 C16 111.1(3) . . ?
C15 C16 C15 111.1(4) . 2_655 ?
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 O2 2.055(2) 7_656 ?
Co1 O2 2.055(2) . ?
Co1 O1 2.144(2) . ?
Co1 O1 2.144(2) 7_656 ?
Co1 N1 2.214(2) 7_656 ?
Co1 N1 2.214(2) . ?
N1 C5 1.332(4) . ?
N1 C1 1.336(4) . ?
O2 C6 1.262(3) . ?
O3 C6 1.258(3) . ?
O4 C10 1.321(4) . ?
O5 C10 1.207(4) . ?
O6 C12 1.369(3) . ?
O6 C14 1.428(3) . ?
C1 C2 1.377(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.396(4) . ?
C3 C3 1.487(5) 2_756 ?
C4 C5 1.389(4) . ?
C6 C7 1.504(4) . ?
C7 C8 1.382(4) . ?
C7 C13 1.393(4) . ?
C8 C9 1.393(4) . ?
C9 C11 1.392(4) . ?
C9 C10 1.494(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.389(4) . ?
C14 C15 1.504(4) . ?
C15 C16 1.527(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A O2 0.93 2.54 3.056(4) 115.6 7_656 yes
O4 H4 O3 0.82 1.80 2.551(3) 151.1 4_656 yes
O1 H1D O3 0.85 2.02 2.745(3) 142.8 . yes
O1 H1C O5 0.85 2.14 2.917(3) 151.9 1_545 yes
C1 H1A O2 0.93 2.54 3.056(4) 115.6 7_656 yes
O4 H4 O3 0.82 1.80 2.551(3) 151.1 4_656 yes
O1 H1D O3 0.85 2.02 2.745(3) 142.8 . yes
O1 H1C O5 0.85 2.14 2.917(3) 151.9 1_545 yes
O1 H1C O5 0.85 2.14 2.917(3) 151.9 1_545 yes
O1 H1D O3 0.85 2.02 2.745(3) 142.8 . yes
O4 H4 O3 0.82 1.80 2.551(3) 151.1 4_656 yes
C1 H1A O2 0.93 2.54 3.056(4) 115.6 7_656 yes
O1 H1C O5 0.85 2.14 2.917(3) 151.9 1_545 yes
O1 H1D O3 0.85 2.02 2.745(3) 142.8 . yes
O4 H4 O3 0.82 1.80 2.551(3) 151.1 4_656 yes
C1 H1A O2 0.93 2.54 3.056(4) 115.6 7_656 yes
O1 H1C O5 0.85 2.14 2.917(3) 151.9 1_545 yes
O1 H1D O3 0.85 2.02 2.745(3) 142.8 . yes
O4 H4 O3 0.82 1.80 2.551(3) 151.1 4_656 yes
C1 H1A O2 0.93 2.54 3.056(4) 115.6 7_656 yes
O1 H1C O5 0.85 2.14 2.917(3) 151.9 1_545 yes
O1 H1D O3 0.85 2.02 2.745(3) 142.8 . yes
O4 H4 O3 0.82 1.80 2.551(3) 151.1 4_656 yes
C1 H1A O2 0.93 2.54 3.056(4) 115.6 7_656 yes
