#------------------------------------------------------------------------------
#$Date: 2019-10-18 06:16:30 +0300 (Fri, 18 Oct 2019) $
#$Revision: 219411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/46/7234697.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_7234697
loop_
_publ_author_name
'Liu, Jinjian'
'Li, Jing'
'Lu, Wenbo'
_publ_section_title
;
 Photochromic properties of three 2D MOFs based on
 1-carboxyethyl-4,4′-bipyridinine
;
_journal_issue                   57
_journal_name_full               'RSC Advances'
_journal_page_first              33155
_journal_paper_doi               10.1039/C9RA06703E
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C23 H18 Cd N3 O7, 2(H2 O)'
_chemical_formula_sum            'C23 H22 Cd N3 O9'
_chemical_formula_weight         596.84
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-29 deposited with the CCDC.    2019-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.510(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.624(9)
_cell_length_b                   16.457(13)
_cell_length_c                   14.415(11)
_cell_measurement_reflns_used    6774
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.39
_cell_volume                     2361(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38818
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.39
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.403
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1082P)²+5.1639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                5357
_reflns_number_total             5836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra06703e2.cif
_cod_data_source_block           a_CCDC1
_cod_database_code               7234697
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C15(H15), C14(H14), C6(H6), C3(H3), C9(H9), C5(H5),
 C10(H10), C4(H4), C12(H12), C11(H11), C21(H21)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_refinement_flags_posn
Cd1 Cd 0.69810(3) 0.144258(16) 0.21605(2) 0.03419(14) Uani 1 d .
O3 O 0.6331(3) 0.0171(2) 0.2792(3) 0.0494(7) Uani 1 d .
O4 O 0.5674(5) 0.1351(2) 0.3187(4) 0.0620(10) Uani 1 d .
C18 C 0.4432(4) -0.0669(2) 0.3428(3) 0.0336(7) Uani 1 d .
H18 H 0.4969 -0.0976 0.3171 0.040 Uiso 1 calc R
C19 C 0.4626(4) 0.0171(2) 0.3532(3) 0.0362(7) Uani 1 d .
C16 C 0.2651(5) -0.0584(3) 0.4094(4) 0.0510(11) Uani 1 d .
H16 H 0.1990 -0.0834 0.4281 0.061 Uiso 1 calc R
C20 C 0.5624(4) 0.0586(3) 0.3168(3) 0.0408(8) Uani 1 d .
C17 C 0.3448(4) -0.1053(2) 0.3701(3) 0.0355(7) Uani 1 d .
C15 C 0.3815(5) 0.0627(3) 0.3929(4) 0.0483(10) Uani 1 d .
H15 H 0.3934 0.1186 0.4005 0.058 Uiso 1 calc R
C14 C 0.2842(6) 0.0246(3) 0.4205(5) 0.0577(13) Uani 1 d .
H14 H 0.2310 0.0551 0.4468 0.069 Uiso 1 calc R
N1 N 0.3878(4) -0.1354(2) 0.0895(3) 0.0372(7) Uani 1 d .
C6 C 0.1710(5) -0.1382(2) 0.1022(4) 0.0441(10) Uani 1 d .
H6 H 0.0969 -0.1679 0.1029 0.053 Uiso 1 calc R
C7 C 0.1717(4) -0.0540(2) 0.1114(3) 0.0336(7) Uani 1 d .
C8 C 0.0593(4) -0.0101(2) 0.1299(3) 0.0351(7) Uani 1 d .
C3 C 0.3893(4) -0.0540(3) 0.0941(3) 0.0415(8) Uani 1 d .
H3 H 0.4630 -0.0255 0.0904 0.050 Uiso 1 calc R
C9 C 0.0608(5) 0.0736(3) 0.1408(5) 0.0572(13) Uani 1 d .
H9 H 0.1316 0.1039 0.1350 0.069 Uiso 1 calc R
C5 C 0.2825(4) -0.0122(3) 0.1043(3) 0.0413(8) Uani 1 d .
H5 H 0.2841 0.0443 0.1064 0.050 Uiso 1 calc R
C10 C -0.0503(5) -0.0510(3) 0.1379(5) 0.0587(14) Uani 1 d .
H10 H -0.0563 -0.1072 0.1310 0.070 Uiso 1 calc R
O2 O 0.6566(4) -0.1899(3) -0.0003(3) 0.0773(14) Uani 1 d .
C1 C 0.5491(4) -0.1571(3) -0.0022(3) 0.0428(9) Uani 1 d .
C4 C 0.2801(4) -0.1778(3) 0.0920(3) 0.0438(9) Uani 1 d .
H4 H 0.2794 -0.2341 0.0868 0.053 Uiso 1 calc R
C2 C 0.5071(4) -0.1794(3) 0.0864(4) 0.0474(10) Uani 1 d .
H2A H 0.4891 -0.2372 0.0844 0.057 Uiso 1 calc R
H2B H 0.5817 -0.1682 0.1471 0.057 Uiso 1 calc R
C12 C -0.1513(5) -0.0074(3) 0.1564(5) 0.0559(12) Uani 1 d .
H12 H -0.2246 -0.0359 0.1607 0.067 Uiso 1 calc R
C11 C -0.0428(5) 0.1119(3) 0.1600(5) 0.0587(13) Uani 1 d .
H11 H -0.0390 0.1680 0.1679 0.070 Uiso 1 calc R
O1 O 0.4760(3) -0.11076(19) -0.0676(2) 0.0424(6) Uani 1 d .
O6 O 0.6188(4) 0.27039(19) 0.1983(3) 0.0524(8) Uani 1 d .
N2 N -0.1489(3) 0.0724(2) 0.1681(3) 0.0385(7) Uani 1 d .
O7 O 0.8898(6) 0.1697(3) 0.3594(4) 0.0933(19) Uani 1 d .
C22 C 0.9847(14) 0.1867(6) 0.5495(6) 0.125(4) Uani 1 d .
H22A H 0.9207 0.2175 0.4977 0.187 Uiso 1 calc GR
H22B H 1.0672 0.2166 0.5755 0.187 Uiso 1 calc GR
H22C H 0.9496 0.1767 0.6014 0.187 Uiso 1 calc GR
N3 N 1.0115(8) 0.1046(7) 0.5071(7) 0.124(3) Uani 1 d .
C21 C 0.9221(9) 0.1028(6) 0.4148(7) 0.095(2) Uani 1 d .
H21 H 0.8815 0.0538 0.3887 0.114 Uiso 1 calc R
O9 O 0.6804(4) -0.2090(3) -0.1873(4) 0.0743(12) Uani 1 d .
H9A H 0.6706 -0.2114 -0.1313 0.111 Uiso 1 d G
H9B H 0.6038 -0.2109 -0.2330 0.111 Uiso 1 d G
O8 O 0.8514(6) -0.2517(5) 0.1733(5) 0.117(2) Uani 1 d .
H8A H 0.7855 -0.2526 0.1187 0.175 Uiso 1 d G
H8B H 0.9205 -0.2332 0.1636 0.175 Uiso 1 d G
O5 O 0.7604(4) 0.2687(2) 0.1188(3) 0.0650(10) Uani 1 d .
C13 C 0.6823(4) 0.3047(2) 0.1487(3) 0.0387(8) Uani 1 d .
C23 C 1.074(3) 0.0277(11) 0.5657(12) 0.291(15) Uani 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'
Cd Cd -0.8075 1.2024 '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
O4 Cd1 O3 54.18(12) . .
O4 Cd1 O7 88.8(2) . .
O1 Cd1 O3 84.53(12) 3_655 .
O1 Cd1 O4 96.18(16) 3_655 .
O1 Cd1 O7 173.74(16) 3_655 .
O6 Cd1 O3 133.55(13) . .
O6 Cd1 O4 81.32(13) . .
O6 Cd1 O1 88.18(13) . 3_655
O6 Cd1 N2 136.42(13) . 1_655
O6 Cd1 O7 96.34(16) . .
N2 Cd1 O3 89.62(13) 1_655 .
N2 Cd1 O4 141.88(13) 1_655 .
N2 Cd1 O1 91.10(13) 1_655 3_655
N2 Cd1 O7 82.64(18) 1_655 .
O7 Cd1 O3 95.39(18) . .
C20 O3 Cd1 89.1(3) . .
C20 O4 Cd1 94.5(3) . .
C17 C18 C19 121.0(4) . .
C18 C19 C20 120.5(4) . .
C18 C19 C15 118.9(4) . .
C15 C19 C20 120.5(4) . .
C14 C16 C17 120.3(4) . .
O3 C20 C19 120.0(4) . .
O4 C20 O3 121.4(4) . .
O4 C20 C19 118.4(4) . .
C18 C17 C16 119.0(4) . .
C18 C17 C13 120.5(4) . 2_645
C16 C17 C13 120.4(4) . 2_645
C14 C15 C19 120.1(4) . .
C15 C14 C16 120.7(4) . .
C3 N1 C4 120.6(4) . .
C3 N1 C2 119.7(4) . .
C4 N1 C2 119.5(4) . .
C4 C6 C7 120.2(4) . .
C6 C7 C8 121.3(4) . .
C6 C7 C5 117.3(4) . .
C5 C7 C8 121.4(4) . .
C9 C8 C7 121.4(4) . .
C10 C8 C7 121.8(4) . .
C10 C8 C9 116.8(4) . .
N1 C3 C5 120.5(4) . .
C11 C9 C8 119.9(4) . .
C3 C5 C7 120.5(4) . .
C8 C10 C12 119.5(4) . .
O2 C1 C2 114.0(4) . .
O1 C1 O2 126.8(5) . .
O1 C1 C2 119.2(4) . .
N1 C4 C6 120.6(4) . .
N1 C2 C1 114.3(3) . .
N2 C12 C10 123.6(4) . .
N2 C11 C9 123.4(4) . .
C1 O1 Cd1 128.8(3) . 3_655
C13 O6 Cd1 103.0(3) . .
C12 N2 Cd1 124.3(3) . 1_455
C12 N2 C11 116.7(4) . .
C11 N2 Cd1 118.6(3) . 1_455
C21 O7 Cd1 109.7(5) . .
C21 N3 C22 104.3(8) . .
C21 N3 C23 123.3(13) . .
C23 N3 C22 127.3(10) . .
O7 C21 N3 121.5(9) . .
O6 C13 C17 115.4(4) . 2_655
O5 C13 C17 121.6(4) . 2_655
O5 C13 O6 123.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.475(4) .
Cd1 O4 2.363(4) .
Cd1 O1 2.352(3) 3_655
Cd1 O6 2.221(4) .
Cd1 N2 2.304(4) 1_655
Cd1 O7 2.376(5) .
O3 C20 1.268(6) .
O4 C20 1.261(6) .
C18 C19 1.398(5) .
C18 C17 1.391(5) .
C19 C20 1.502(5) .
C19 C15 1.407(6) .
C16 C17 1.403(6) .
C16 C14 1.383(7) .
C17 C13 1.516(5) 2_645
C15 C14 1.381(7) .
N1 C3 1.342(6) .
N1 C4 1.350(6) .
N1 C2 1.473(5) .
C6 C7 1.392(6) .
C6 C4 1.382(6) .
C7 C8 1.497(5) .
C7 C5 1.397(5) .
C8 C9 1.386(6) .
C8 C10 1.384(6) .
C3 C5 1.378(6) .
C9 C11 1.378(7) .
C10 C12 1.392(7) .
O2 C1 1.256(6) .
C1 C2 1.538(7) .
C1 O1 1.249(6) .
C12 N2 1.323(6) .
C11 N2 1.341(6) .
O1 Cd1 2.352(3) 3_655
O6 C13 1.274(5) .
N2 Cd1 2.304(4) 1_455
O7 C21 1.332(11) .
C22 N3 1.549(15) .
N3 C21 1.337(12) .
N3 C23 1.537(17) .
O5 C13 1.214(6) .
C13 C17 1.516(5) 2_655
