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#$Date: 2024-08-05 22:00:29 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716385.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_7716385
loop_
_publ_author_name
'Ogungbade, Taofeek'
'Uland, Charles'
'Li, Longji'
'Wang, Luhan'
'Pansuria, Kareena'
'Relva, Carolina'
'Barn, Gregory'
'Kaur, Simrat Jeet'
'Norris, Paulin'
'Yan, Bangbo'
_publ_section_title
;
 Carbonic anhydrase-mimicking metal-organic frameworks built from amino
 acid and cadmium ions.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11228
_journal_page_last               11231
_journal_paper_doi               10.1039/d4dt01456a
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C6 H7 Cd N3 O2'
_chemical_formula_weight         265.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc28kkr5
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-15 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7921(8)
_cell_length_b                   8.5071(5)
_cell_length_c                   11.2218(8)
_cell_measurement_reflns_used    501
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      3.00
_cell_volume                     743.87(10)
_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-2019/2 (Sheldrick, 2019)'
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15843
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.8931
_exptl_transmission_factor_min   0.6709
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
; 
 Flack x determined using 694 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.013(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.533
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.533
_refine_ls_R_factor_all          0.0093
_refine_ls_R_factor_gt           0.0093
_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)+(0.0125P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0271
_refine_ls_wR_factor_ref         0.0272
_reflns_Friedel_coverage         0.690
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1704
_reflns_number_total             1707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01456a2.cif
_cod_data_source_block           sk2019040508_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716385--7716386.cif.'
_cod_database_code               7716385
_shelx_shelxl_version_number     2019/3
_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   0.671
_shelx_estimated_absorpt_t_max   0.893
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Cd1 Cd 0.11267(2) 0.38249(2) 0.07538(2) 0.02142(5) Uani 1 1 d . . . . .
C1 C 0.2576(3) 0.4978(3) 0.32381(18) 0.0232(4) Uani 1 1 d . . . . .
H009 H 0.161610 0.561625 0.333066 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4978(2) 0.3793(2) 0.35917(16) 0.0201(4) Uani 1 1 d . . . . .
C3 C 0.4413(3) 0.3383(3) 0.24804(18) 0.0285(5) Uani 1 1 d . . . . .
H00D H 0.497346 0.270751 0.195789 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6518(3) 0.3175(2) 0.42527(19) 0.0272(4) Uani 1 1 d . . . . .
H00A H 0.744483 0.303838 0.368470 0.033 Uiso 1 1 calc R U . . .
H00B H 0.623486 0.214381 0.456416 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7187(3) 0.4185(2) 0.52859(18) 0.0229(4) Uani 1 1 d . . . . .
H00C H 0.826013 0.371627 0.557022 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7576(3) 0.5861(2) 0.48718(19) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.2885(2) 0.4133(2) 0.22618(16) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.3789(2) 0.48122(18) 0.40702(13) 0.0217(3) Uani 1 1 d . . . . .
N3 N 0.5963(3) 0.4199(2) 0.62853(17) 0.0312(4) Uani 1 1 d . . . . .
O1 O 0.8737(2) 0.60374(19) 0.41242(16) 0.0367(4) Uani 1 1 d . . . . .
O2 O 0.6753(2) 0.69798(17) 0.53154(14) 0.0314(3) Uani 1 1 d . . . . .
H1N H 0.650(4) 0.445(3) 0.689(3) 0.040(8) Uiso 1 1 d . . . . .
H2N H 0.560(4) 0.329(4) 0.643(3) 0.050(10) 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'
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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N2 125.20(7) . 2_564 ?
N1 Cd1 O1 92.68(6) . 3_645 ?
N2 Cd1 O1 124.69(6) 2_564 3_645 ?
N1 Cd1 O2 141.02(6) . 2_564 ?
N2 Cd1 O2 90.12(6) 2_564 2_564 ?
O1 Cd1 O2 76.63(5) 3_645 2_564 ?
N1 Cd1 N3 98.49(7) . 2_564 ?
N2 Cd1 N3 82.32(7) 2_564 2_564 ?
O1 Cd1 N3 135.24(7) 3_645 2_564 ?
O2 Cd1 N3 67.57(7) 2_564 2_564 ?
N1 Cd1 O2 91.79(6) . 3_645 ?
N2 Cd1 O2 84.42(5) 2_564 3_645 ?
O1 Cd1 O2 52.44(5) 3_645 3_645 ?
O2 Cd1 O2 109.32(2) 2_564 3_645 ?
N3 Cd1 O2 166.35(6) 2_564 3_645 ?
N1 C1 N2 112.9(2) . . ?
N1 C1 H009 123.5 . . ?
N2 C1 H009 123.5 . . ?
C3 C2 N2 107.43(17) . . ?
C3 C2 C4 128.09(18) . . ?
N2 C2 C4 124.30(17) . . ?
C2 C3 N1 108.89(18) . . ?
C2 C3 H00D 125.6 . . ?
N1 C3 H00D 125.6 . . ?
C2 C4 C5 116.59(16) . . ?
C2 C4 H00A 108.1 . . ?
C5 C4 H00A 108.1 . . ?
C2 C4 H00B 108.1 . . ?
C5 C4 H00B 108.1 . . ?
H00A C4 H00B 107.3 . . ?
N3 C5 C6 110.62(16) . . ?
N3 C5 C4 111.14(18) . . ?
C6 C5 C4 111.07(17) . . ?
N3 C5 H00C 108.0 . . ?
C6 C5 H00C 108.0 . . ?
C4 C5 H00C 108.0 . . ?
O1 C6 O2 123.3(2) . . ?
O1 C6 C5 117.53(19) . . ?
O2 C6 C5 119.10(18) . . ?
C1 N1 C3 105.11(18) . . ?
C1 N1 Cd1 125.86(15) . . ?
C3 N1 Cd1 128.64(14) . . ?
C1 N2 C2 105.64(16) . . ?
C1 N2 Cd1 124.13(14) . 2_565 ?
C2 N2 Cd1 129.89(13) . 2_565 ?
C5 N3 Cd1 104.73(12) . 2_565 ?
C5 N3 H1N 108(2) . . ?
Cd1 N3 H1N 111(2) 2_565 . ?
C5 N3 H2N 111(2) . . ?
Cd1 N3 H2N 117(2) 2_565 . ?
H1N N3 H2N 105(3) . . ?
C6 O1 Cd1 96.57(13) . 3_655 ?
C6 O2 Cd1 110.15(13) . 2_565 ?
C6 O2 Cd1 87.09(13) . 3_655 ?
Cd1 O2 Cd1 150.49(8) 2_565 3_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
Cd1 N1 2.1931(17) . ?
Cd1 N2 2.2177(15) 2_564 ?
Cd1 O1 2.3777(16) 3_645 ?
Cd1 O2 2.3967(17) 2_564 ?
Cd1 N3 2.415(2) 2_564 ?
Cd1 O2 2.5757(16) 3_645 ?
C1 N1 1.333(3) . ?
C1 N2 1.336(3) . ?
C1 H009 0.9300 . ?
C2 C3 1.367(3) . ?
C2 N2 1.378(2) . ?
C2 C4 1.506(3) . ?
C3 N1 1.373(3) . ?
C3 H00D 0.9300 . ?
C4 C5 1.534(3) . ?
C4 H00A 0.9700 . ?
C4 H00B 0.9700 . ?
C5 N3 1.472(3) . ?
C5 C6 1.530(3) . ?
C5 H00C 0.9800 . ?
C6 O1 1.243(3) . ?
C6 O2 1.252(3) . ?
N3 H1N 0.82(3) . ?
N3 H2N 0.84(3) . ?
