#------------------------------------------------------------------------------
#$Date: 2017-01-18 12:58:01 +0200 (Wed, 18 Jan 2017) $
#$Revision: 190649 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/74/7227470.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_7227470
loop_
_publ_author_name
'Wu, Lei'
'Chigan, Dongdong'
'Yan, Luke'
'Chen, Huaxin'
_publ_section_title
;
 Metal organic frameworks with uni-, di-, and tri-nuclear Cd(ii) SBU
 prepared from 1,3-bis(4-pyridyl)propane and different dicarboxylate
 ligands: syntheses, structures and luminescent properties
;
_journal_issue                   10
_journal_name_full               'RSC Adv.'
_journal_page_first              5541
_journal_paper_doi               10.1039/C6RA26855B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C30 H29 Cd N3 O7'
_chemical_formula_sum            'C30 H29 Cd N3 O7'
_chemical_formula_weight         655.96
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_audit_update_record
;
2009-11-26 deposited with the CCDC.
2016-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.145(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3271(3)
_cell_length_b                   17.5154(6)
_cell_length_c                   11.6216(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3061.10(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_sigmaI/netI    0.1123
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21935
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.195
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7586
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0576
_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)+(0.0587P)²+1.3567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                5343
_reflns_number_total             7586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra26855b2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value '?none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3061.10(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7227470
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0158(2) 0.2698(2) 0.6644(3) 0.0392(9) Uani 1 1 d .
C2 C -0.0798(2) 0.2804(2) 0.6026(3) 0.0383(8) Uani 1 1 d .
C3 C -0.1105(3) 0.2520(3) 0.4915(3) 0.0449(10) Uani 1 1 d .
H3 H -0.0714 0.2277 0.4514 0.054 Uiso 1 1 calc R
C4 C -0.1997(3) 0.2595(3) 0.4390(4) 0.0534(12) Uani 1 1 d .
H4 H -0.2208 0.2397 0.3646 0.064 Uiso 1 1 calc R
C5 C -0.2564(2) 0.2965(3) 0.4987(4) 0.0497(11) Uani 1 1 d .
C6 C -0.2278(3) 0.3259(3) 0.6087(4) 0.0566(13) Uani 1 1 d .
H6 H -0.2671 0.3508 0.6477 0.068 Uiso 1 1 calc R
C7 C -0.1388(3) 0.3177(3) 0.6609(4) 0.0491(11) Uani 1 1 d .
H7 H -0.1183 0.3374 0.7356 0.059 Uiso 1 1 calc R
C8 C 0.5860(3) 0.2814(3) 0.4870(4) 0.0491(11) Uani 1 1 d .
C9 C 0.5045(3) 0.3138(3) 0.4411(4) 0.0505(12) Uani 1 1 d .
H9 H 0.5004 0.3524 0.3853 0.061 Uiso 1 1 calc R
C10 C 0.4295(2) 0.2886(3) 0.4783(3) 0.0458(10) Uani 1 1 d .
H10 H 0.3745 0.3097 0.4464 0.055 Uiso 1 1 calc R
C11 C 0.4352(2) 0.2318(3) 0.5635(3) 0.0416(9) Uani 1 1 d .
C12 C 0.5179(3) 0.2013(3) 0.6097(4) 0.0517(11) Uani 1 1 d .
H12 H 0.5229 0.1641 0.6678 0.062 Uiso 1 1 calc R
C13 C 0.5935(3) 0.2251(3) 0.5707(4) 0.0569(13) Uani 1 1 d .
H13 H 0.6485 0.2033 0.6007 0.068 Uiso 1 1 calc R
C14 C 0.3534(2) 0.2070(3) 0.6055(3) 0.0409(9) Uani 1 1 d .
C15 C 0.2541(3) 0.0546(3) 0.8809(4) 0.0556(12) Uani 1 1 d .
H15 H 0.2930 0.0414 0.8320 0.067 Uiso 1 1 calc R
C16 C 0.2557(3) 0.0128(3) 0.9810(4) 0.0546(11) Uani 1 1 d .
H16 H 0.2960 -0.0271 0.9994 0.065 Uiso 1 1 calc R
C17 C 0.1977(3) 0.0296(3) 1.0544(3) 0.0511(11) Uani 1 1 d .
C18 C 0.1416(3) 0.0913(3) 1.0240(4) 0.0565(12) Uani 1 1 d .
H18 H 0.1022 0.1052 1.0720 0.068 Uiso 1 1 calc R
C19 C 0.1436(3) 0.1324(3) 0.9240(4) 0.0528(11) Uani 1 1 d .
H19 H 0.1058 0.1741 0.9066 0.063 Uiso 1 1 calc R
C20 C 0.1956(3) -0.0146(3) 1.1646(3) 0.0577(12) Uani 1 1 d .
H20A H 0.2085 0.0199 1.2310 0.069 Uiso 1 1 calc R
H20B H 0.2422 -0.0529 1.1746 0.069 Uiso 1 1 calc R
C21 C 0.1070(4) -0.0539(3) 1.1651(4) 0.0617(13) Uani 1 1 d .
H21A H 0.0968 -0.0922 1.1036 0.074 Uiso 1 1 calc R
H21B H 0.0596 -0.0165 1.1477 0.074 Uiso 1 1 calc R
C22 C 0.1031(4) -0.0925(3) 0.2836(4) 0.0658(14) Uani 1 1 d .
H22A H 0.0451 -0.1156 0.2792 0.079 Uiso 1 1 calc R
H22B H 0.1472 -0.1328 0.2981 0.079 Uiso 1 1 calc R
C23 C 0.2099(4) 0.0157(4) 0.5566(5) 0.0783(18) Uani 1 1 d .
H23 H 0.2610 0.0117 0.6143 0.094 Uiso 1 1 calc R
C24 C 0.1929(4) -0.0420(4) 0.4740(4) 0.0767(17) Uani 1 1 d .
H24 H 0.2305 -0.0840 0.4789 0.092 Uiso 1 1 calc R
C25 C 0.1199(4) -0.0367(3) 0.3844(4) 0.0522(11) Uani 1 1 d .
C26 C 0.0658(3) 0.0267(3) 0.3882(4) 0.0594(12) Uani 1 1 d .
H26 H 0.0148 0.0327 0.3308 0.071 Uiso 1 1 calc R
C27 C 0.0860(3) 0.0799(3) 0.4738(4) 0.0538(11) Uani 1 1 d .
H27 H 0.0476 0.1211 0.4731 0.065 Uiso 1 1 calc R
C28 C 0.4831(14) 0.4963(15) 0.7271(16) 0.334(11) Uani 1 1 d U
H28A H 0.5174 0.5308 0.7821 0.500 Uiso 1 1 calc R
H28B H 0.4220 0.5121 0.7114 0.500 Uiso 1 1 calc R
H28C H 0.5055 0.4966 0.6554 0.500 Uiso 1 1 calc R
C29 C 0.4073(4) 0.3845(5) 0.7839(7) 0.110(3) Uani 1 1 d .
H29A H 0.3648 0.3923 0.7125 0.165 Uiso 1 1 calc R
H29B H 0.3848 0.4060 0.8483 0.165 Uiso 1 1 calc R
H29C H 0.4172 0.3308 0.7966 0.165 Uiso 1 1 calc R
C30 C 0.5668(5) 0.3865(6) 0.7749(7) 0.116(3) Uani 1 1 d U
H30 H 0.5675 0.3338 0.7846 0.139 Uiso 1 1 calc R
Cd1 Cd 0.198897(17) 0.183476(19) 0.68257(2) 0.03869(12) Uani 1 1 d .
N1 N 0.1982(2) 0.1146(2) 0.8498(3) 0.0471(9) Uani 1 1 d .
N2 N 0.1583(2) 0.0763(2) 0.5593(3) 0.0500(9) Uani 1 1 d .
N3 N 0.4898(4) 0.4211(4) 0.7750(6) 0.1037(18) Uani 1 1 d U
O1 O 0.06370(18) 0.2289(2) 0.6115(2) 0.0519(8) Uani 1 1 d .
O2 O 0.0407(2) 0.3007(3) 0.7609(3) 0.0774(13) Uani 1 1 d .
O3 O -0.34394(19) 0.3084(2) 0.4392(3) 0.0685(12) Uani 1 1 d .
O4 O 0.27862(17) 0.2324(2) 0.5521(2) 0.0510(8) Uani 1 1 d .
O5 O 0.35886(19) 0.1628(2) 0.6919(3) 0.0546(8) Uani 1 1 d .
O6 O 0.6365(4) 0.4158(5) 0.7636(6) 0.151(2) Uani 1 1 d U
O7 O 0.22037(19) 0.2929(2) 0.8069(3) 0.0530(8) Uani 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
O2 C1 O1 125.5(3) . .
O2 C1 C2 118.5(4) . .
O1 C1 C2 116.0(3) . .
C3 C2 C7 119.2(3) . .
C3 C2 C1 121.6(4) . .
C7 C2 C1 119.1(3) . .
C2 C3 C4 120.3(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.2(4) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C6 C5 C4 121.9(4) . .
C6 C5 O3 120.6(4) . .
C4 C5 O3 117.3(4) . .
C5 C6 C7 118.7(4) . .
C5 C6 H6 120.7 . .
C7 C6 H6 120.7 . .
C6 C7 C2 120.7(4) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C13 C8 C9 120.9(4) . .
C13 C8 O3 124.4(4) . 1_655
C9 C8 O3 114.7(4) . 1_655
C10 C9 C8 119.6(4) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 120.7(4) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 118.5(4) . .
C12 C11 C14 121.6(4) . .
C10 C11 C14 119.9(3) . .
C11 C12 C13 121.1(4) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C8 C13 C12 119.1(4) . .
C8 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
O5 C14 O4 121.3(4) . .
O5 C14 C11 120.6(3) . .
O4 C14 C11 118.1(4) . .
O5 C14 Cd1 64.7(2) . .
O4 C14 Cd1 57.0(2) . .
C11 C14 Cd1 171.8(3) . .
N1 C15 C16 123.1(4) . .
N1 C15 H15 118.5 . .
C16 C15 H15 118.5 . .
C15 C16 C17 120.2(4) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C16 C17 C18 116.9(4) . .
C16 C17 C20 122.7(4) . .
C18 C17 C20 120.4(4) . .
C19 C18 C17 120.7(4) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
N1 C19 C18 122.6(4) . .
N1 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
C17 C20 C21 113.7(4) . .
C17 C20 H20A 108.8 . .
C21 C20 H20A 108.8 . .
C17 C20 H20B 108.8 . .
C21 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C20 C21 C22 112.9(4) . 1_556
C20 C21 H21A 109.0 . .
C22 C21 H21A 109.0 1_556 .
C20 C21 H21B 109.0 . .
C22 C21 H21B 109.0 1_556 .
H21A C21 H21B 107.8 . .
C25 C22 C21 112.3(4) . 1_554
C25 C22 H22A 109.2 . .
C21 C22 H22A 109.2 1_554 .
C25 C22 H22B 109.2 . .
C21 C22 H22B 109.2 1_554 .
H22A C22 H22B 107.9 . .
N2 C23 C24 124.6(5) . .
N2 C23 H23 117.7 . .
C24 C23 H23 117.7 . .
C25 C24 C23 119.5(5) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 115.6(4) . .
C24 C25 C22 122.4(5) . .
C26 C25 C22 121.9(4) . .
C27 C26 C25 121.3(4) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
N2 C27 C26 123.4(5) . .
N2 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
N3 C28 H28A 109.5 . .
N3 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N3 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N3 C29 H29A 109.5 . .
N3 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N3 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O6 C30 N3 127.4(10) . .
O6 C30 H30 116.3 . .
N3 C30 H30 116.3 . .
O1 Cd1 N1 110.29(12) . .
O1 Cd1 O4 101.45(11) . .
N1 Cd1 O4 148.21(11) . .
O1 Cd1 N2 86.67(12) . .
N1 Cd1 N2 92.95(13) . .
O4 Cd1 N2 90.45(13) . .
O1 Cd1 O7 86.97(11) . .
N1 Cd1 O7 86.10(12) . .
O4 Cd1 O7 94.11(12) . .
N2 Cd1 O7 172.81(12) . .
O1 Cd1 O5 156.66(11) . .
N1 Cd1 O5 93.04(11) . .
O4 Cd1 O5 55.20(10) . .
N2 Cd1 O5 93.03(13) . .
O7 Cd1 O5 94.13(11) . .
O1 Cd1 C14 129.17(12) . .
N1 Cd1 C14 120.43(12) . .
O4 Cd1 C14 27.79(11) . .
N2 Cd1 C14 93.70(13) . .
O7 Cd1 C14 92.93(12) . .
O5 Cd1 C14 27.52(11) . .
C19 N1 C15 116.4(4) . .
C19 N1 Cd1 121.7(3) . .
C15 N1 Cd1 121.8(3) . .
C23 N2 C27 115.5(4) . .
C23 N2 Cd1 124.0(3) . .
C27 N2 Cd1 119.6(3) . .
C30 N3 C28 114.7(12) . .
C30 N3 C29 126.1(8) . .
C28 N3 C29 116.2(11) . .
C1 O1 Cd1 127.5(2) . .
C8 O3 C5 119.6(3) 1_455 .
C14 O4 Cd1 95.2(2) . .
C14 O5 Cd1 87.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.238(5) .
C1 O1 1.266(5) .
C1 C2 1.513(5) .
C2 C3 1.379(5) .
C2 C7 1.394(6) .
C3 C4 1.393(5) .
C3 H3 0.9300 .
C4 C5 1.375(6) .
C4 H4 0.9300 .
C5 C6 1.369(7) .
C5 O3 1.401(4) .
C6 C7 1.389(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.374(7) .
C8 C9 1.382(6) .
C8 O3 1.384(5) 1_655
C9 C10 1.378(6) .
C9 H9 0.9300 .
C10 C11 1.394(6) .
C10 H10 0.9300 .
C11 C12 1.386(5) .
C11 C14 1.495(5) .
C12 C13 1.387(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O5 1.257(5) .
C14 O4 1.273(5) .
C14 Cd1 2.720(4) .
C15 N1 1.359(6) .
C15 C16 1.372(6) .
C15 H15 0.9300 .
C16 C17 1.377(6) .
C16 H16 0.9300 .
C17 C18 1.384(7) .
C17 C20 1.502(6) .
C18 C19 1.373(6) .
C18 H18 0.9300 .
C19 N1 1.349(5) .
C19 H19 0.9300 .
C20 C21 1.524(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.545(6) 1_556
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C25 1.508(6) .
C22 C21 1.545(6) 1_554
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N2 1.327(7) .
C23 C24 1.383(8) .
C23 H23 0.9300 .
C24 C25 1.376(7) .
C24 H24 0.9300 .
C25 C26 1.393(7) .
C26 C27 1.354(7) .
C26 H26 0.9300 .
C27 N2 1.340(5) .
C27 H27 0.9300 .
C28 N3 1.43(2) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N3 1.440(9) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O6 1.215(9) .
C30 N3 1.328(9) .
C30 H30 0.9300 .
Cd1 O1 2.224(3) .
Cd1 N1 2.289(3) .
Cd1 O4 2.290(3) .
Cd1 N2 2.371(4) .
Cd1 O7 2.384(3) .
Cd1 O5 2.460(3) .
O3 C8 1.384(5) 1_455
