#------------------------------------------------------------------------------
#$Date: 2016-10-07 23:56:00 +0200 (vie 07 de oct de 2016) $
#$Revision: 187042 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/60/7226037.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_7226037
loop_
_publ_author_name
'Lin, Xiao-Ming'
'Niu, Ji-Liang'
'Chen, Dan-Ni'
'Lu, Yan-Na'
'Zhang, Gang'
'Cai, Yue-Peng'
_publ_section_title
;
 Four metal--organic frameworks based on a semirigid tripodal ligand and
 different secondary building units: structures and electrochemical
 performance
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6841
_journal_paper_doi               10.1039/C6CE01068G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C63 H89 Cd3 N3 O44'
_chemical_formula_weight         1929.57
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-07-06 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.298(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7644(3)
_cell_length_b                   17.8611(2)
_cell_length_c                   16.4068(2)
_cell_measurement_reflns_used    10605
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5670
_cell_measurement_theta_min      3.7740
_cell_volume                     4512.12(13)
_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-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.917
_diffrn_reflns_theta_min         3.790
_exptl_absorpt_coefficient_mu    6.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0583
_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)+(0.1199P)²+3.3834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7667
_reflns_number_total             8899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01068g2.cif
_cod_data_source_block           Cd
_cod_depositor_comments
'Adding full bibliography for 7226036--7226039.cif.'
_cod_database_code               7226037
_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   0.447
_shelx_estimated_absorpt_t_max   0.568
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 1.0000 0.5000 0.5000 0.04940(15) Uani 1 2 d S . P
Cd2 Cd 0.97764(3) 0.29942(2) 0.48886(3) 0.07716(17) Uani 1 1 d . . .
C1 C 0.8524(3) 0.3996(4) 0.3416(3) 0.0744(15) Uani 1 1 d . . .
C2 C 0.7775(3) 0.4123(4) 0.2534(3) 0.0751(15) Uani 1 1 d . . .
C3 C 0.7313(4) 0.3529(5) 0.2024(4) 0.096(2) Uani 1 1 d . . .
H3A H 0.7457 0.3033 0.2244 0.115 Uiso 1 1 calc R U .
C4 C 0.6667(4) 0.3634(6) 0.1223(5) 0.117(3) Uani 1 1 d . . .
H4A H 0.6354 0.3221 0.0880 0.140 Uiso 1 1 calc R U .
C5 C 0.6469(4) 0.4354(7) 0.0913(4) 0.116(3) Uani 1 1 d . . .
C6 C 0.6881(5) 0.4972(6) 0.1395(4) 0.113(3) Uani 1 1 d . . .
H6A H 0.6722 0.5465 0.1176 0.135 Uiso 1 1 calc R U .
C7 C 0.7549(5) 0.4836(5) 0.2231(4) 0.094(2) Uani 1 1 d . . .
H7A H 0.7847 0.5247 0.2591 0.113 Uiso 1 1 calc R U .
C8 C 0.9148(3) 0.3964(3) -0.3890(3) 0.0671(13) Uani 1 1 d . . .
C9 C 0.8734(3) 0.4033(3) -0.3231(3) 0.0686(14) Uani 1 1 d . . .
C10 C 0.8718(4) 0.3422(5) -0.2715(4) 0.097(2) Uani 1 1 d . . .
H10A H 0.8933 0.2947 -0.2792 0.116 Uiso 1 1 calc R U .
C11 C 0.8364(5) 0.3537(7) -0.2063(4) 0.128(4) Uani 1 1 d . . .
H11A H 0.8365 0.3132 -0.1687 0.153 Uiso 1 1 calc R U .
C12 C 0.8031(4) 0.4194(7) -0.1963(4) 0.135(4) Uani 1 1 d . . .
C13 C 0.8016(5) 0.4781(6) -0.2476(5) 0.120(3) Uani 1 1 d . . .
H13A H 0.7767 0.5243 -0.2410 0.144 Uiso 1 1 calc R U .
C14 C 0.8374(4) 0.4700(5) -0.3112(4) 0.092(2) Uani 1 1 d . . .
H14A H 0.8370 0.5116 -0.3474 0.111 Uiso 1 1 calc R U .
C15 C 0.1418(3) 0.3563(3) -0.4304(3) 0.0686(12) Uani 1 1 d . . .
C16 C 0.2305(3) 0.3872(3) -0.3942(3) 0.0657(12) Uani 1 1 d . . .
C17 C 0.2498(3) 0.4529(4) -0.4280(3) 0.0846(19) Uani 1 1 d . . .
H17A H 0.2051 0.4776 -0.4755 0.101 Uiso 1 1 calc R U .
C18 C 0.3333(4) 0.4834(5) -0.3937(4) 0.107(3) Uani 1 1 d . . .
H18A H 0.3450 0.5298 -0.4151 0.129 Uiso 1 1 calc R U .
C19 C 0.3987(3) 0.4443(5) -0.3278(3) 0.090(2) Uani 1 1 d . . .
C20 C 0.3820(4) 0.3792(4) -0.2941(4) 0.0800(15) Uani 1 1 d . . .
H20A H 0.4276 0.3532 -0.2489 0.096 Uiso 1 1 calc R U .
C21 C 0.2964(4) 0.3507(4) -0.3268(4) 0.0821(15) Uani 1 1 d . . .
H21A H 0.2841 0.3062 -0.3022 0.099 Uiso 1 1 calc R U .
C22 C 0.5994(3) 0.4483(4) -0.0661(3) 0.0779(15) Uani 1 1 d . . .
C23 C 0.6812(3) 0.4377(4) -0.0614(3) 0.0730(14) Uani 1 1 d . . .
H23A H 0.7282 0.4301 -0.0058 0.088 Uiso 1 1 calc R U .
C24 C 0.6947(3) 0.4382(5) -0.1374(4) 0.100(2) Uani 1 1 d . . .
C25 C 0.6265(4) 0.4440(7) -0.2194(4) 0.130(4) Uani 1 1 d . . .
H25A H 0.6354 0.4387 -0.2729 0.156 Uiso 1 1 calc R U .
C26 C 0.5447(3) 0.4580(5) -0.2206(4) 0.091(2) Uani 1 1 d . . .
C27 C 0.5301(3) 0.4602(4) -0.1458(4) 0.0830(16) Uani 1 1 d . . .
H27A H 0.4736 0.4697 -0.1478 0.100 Uiso 1 1 calc R U .
O1 O 0.8646(3) 0.3335(3) 0.3725(3) 0.0838(11) Uani 1 1 d . . .
O1W O 0.9507(4) 0.1779(3) 0.5257(5) 0.146(3) Uani 1 1 d . . .
O2W O 1.0359(4) 0.2394(4) 0.3977(4) 0.125(2) Uani 1 1 d . . .
O2 O 0.8977(3) 0.4545(3) 0.3752(2) 0.0930(13) Uani 1 1 d . . .
O3 O 0.9315(3) 0.3317(3) -0.4055(3) 0.0926(12) Uani 1 1 d . . .
O4 O 0.9286(3) 0.4560(3) -0.4199(3) 0.0873(12) Uani 1 1 d . . .
O5 O 0.0801(2) 0.3939(2) -0.4882(2) 0.0658(8) Uani 1 1 d . . .
O6 O 0.1277(3) 0.2934(2) -0.4059(3) 0.0951(13) Uani 1 1 d . . .
O7 O 0.5798(3) 0.4508(5) 0.0074(3) 0.140(3) Uani 1 1 d . . .
O8 O 0.7797(3) 0.4284(6) -0.1244(3) 0.196(5) Uani 1 1 d . . .
O9 O 0.4809(2) 0.4735(5) -0.3029(3) 0.139(3) 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 0.0181 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'
N N 0.0311 0.0180 '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'
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 Cd1 O2 180.0 . 3_766
O2 Cd1 O4 89.14(18) . 3_765
O2 Cd1 O4 90.86(18) 3_766 3_765
O2 Cd1 O4 90.86(18) . 1_556
O2 Cd1 O4 89.14(18) 3_766 1_556
O4 Cd1 O4 180.0 3_765 1_556
O2 Cd1 O5 90.66(16) . 3_665
O2 Cd1 O5 89.34(16) 3_766 3_665
O4 Cd1 O5 95.22(15) 3_765 3_665
O4 Cd1 O5 84.78(15) 1_556 3_665
O2 Cd1 O5 89.34(16) . 1_656
O2 Cd1 O5 90.66(16) 3_766 1_656
O4 Cd1 O5 84.78(15) 3_765 1_656
O4 Cd1 O5 95.22(15) 1_556 1_656
O5 Cd1 O5 180.0 3_665 1_656
O1 Cd2 O3 99.19(18) . 1_556
O1 Cd2 O5 105.66(15) . 1_656
O3 Cd2 O5 98.46(15) 1_556 1_656
O1 Cd2 O1W 107.2(2) . .
O3 Cd2 O1W 83.0(2) 1_556 .
O5 Cd2 O1W 146.48(17) 1_656 .
O1 Cd2 O2W 90.37(19) . .
O3 Cd2 O2W 166.4(2) 1_556 .
O5 Cd2 O2W 88.16(18) 1_656 .
O1W Cd2 O2W 85.0(3) . .
O1 Cd2 O6 159.08(18) . 1_656
O3 Cd2 O6 92.22(19) 1_556 1_656
O5 Cd2 O6 54.99(14) 1_656 1_656
O1W Cd2 O6 91.53(19) . 1_656
O2W Cd2 O6 81.80(18) . 1_656
O1 Cd2 C15 132.94(18) . 1_656
O3 Cd2 C15 96.86(16) 1_556 1_656
O5 Cd2 C15 27.90(15) 1_656 1_656
O1W Cd2 C15 118.6(2) . 1_656
O2W Cd2 C15 83.41(17) . 1_656
O6 Cd2 C15 27.12(16) 1_656 1_656
O2 C1 O1 126.2(5) . .
O2 C1 C2 116.2(6) . .
O1 C1 C2 117.6(5) . .
C7 C2 C3 119.2(6) . .
C7 C2 C1 119.7(5) . .
C3 C2 C1 121.2(7) . .
C4 C3 C2 121.7(9) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C5 118.4(8) . .
C3 C4 H4A 120.8 . .
C5 C4 H4A 120.8 . .
C6 C5 C4 123.0(6) . .
C6 C5 O7 115.4(9) . .
C4 C5 O7 121.6(8) . .
C5 C6 C7 116.6(8) . .
C5 C6 H6A 121.7 . .
C7 C6 H6A 121.7 . .
C2 C7 C6 121.0(7) . .
C2 C7 H7A 119.5 . .
C6 C7 H7A 119.5 . .
O4 C8 O3 127.8(5) . .
O4 C8 C9 116.1(6) . .
O3 C8 C9 116.1(5) . .
C14 C9 C10 118.5(6) . .
C14 C9 C8 121.5(5) . .
C10 C9 C8 120.0(6) . .
C9 C10 C11 117.3(8) . .
C9 C10 H10A 121.4 . .
C11 C10 H10A 121.4 . .
C12 C11 C10 122.3(7) . .
C12 C11 H11A 118.8 . .
C10 C11 H11A 118.8 . .
C11 C12 C13 121.1(7) . .
C11 C12 O8 118.5(8) . .
C13 C12 O8 120.0(11) . .
C12 C13 C14 118.6(9) . .
C12 C13 H13A 120.7 . .
C14 C13 H13A 120.7 . .
C9 C14 C13 122.2(7) . .
C9 C14 H14A 118.9 . .
C13 C14 H14A 118.9 . .
O6 C15 O5 120.6(5) . .
O6 C15 C16 119.9(5) . .
O5 C15 C16 119.5(5) . .
O6 C15 Cd2 62.5(3) . 1_454
O5 C15 Cd2 58.2(3) . 1_454
C16 C15 Cd2 175.2(4) . 1_454
C21 C16 C17 118.7(5) . .
C21 C16 C15 120.4(6) . .
C17 C16 C15 120.9(5) . .
C16 C17 C18 121.6(5) . .
C16 C17 H17A 119.2 . .
C18 C17 H17A 119.2 . .
C19 C18 C17 118.4(6) . .
C19 C18 H18A 120.8 . .
C17 C18 H18A 120.8 . .
C20 C19 O9 123.1(5) . .
C20 C19 C18 121.3(5) . .
O9 C19 C18 115.5(6) . .
C19 C20 C21 119.6(5) . .
C19 C20 H20A 120.2 . .
C21 C20 H20A 120.2 . .
C16 C21 C20 120.3(6) . .
C16 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C23 C22 O7 123.0(5) . .
C23 C22 C27 121.9(5) . .
O7 C22 C27 115.1(5) . .
C24 C23 C22 118.8(5) . .
C24 C23 H23A 120.6 . .
C22 C23 H23A 120.6 . .
C23 C24 O8 113.5(5) . .
C23 C24 C25 121.5(5) . .
O8 C24 C25 124.9(6) . .
C24 C25 C26 117.4(6) . .
C24 C25 H25A 121.3 . .
C26 C25 H25A 121.3 . .
C27 C26 O9 122.5(5) . .
C27 C26 C25 121.9(5) . .
O9 C26 C25 115.5(5) . .
C26 C27 C22 118.2(5) . .
C26 C27 H27A 120.9 . .
C22 C27 H27A 120.9 . .
C1 O1 Cd2 123.8(3) . .
C1 O2 Cd1 144.4(4) . .
C8 O3 Cd2 125.8(3) . 1_554
C8 O4 Cd1 140.5(4) . 1_554
C15 O5 Cd1 140.6(3) . 1_454
C15 O5 Cd2 93.9(3) . 1_454
Cd1 O5 Cd2 102.48(13) 1_454 1_454
C15 O6 Cd2 90.4(3) . 1_454
C22 O7 C5 118.2(4) . .
C24 O8 C12 120.6(5) . .
C19 O9 C26 120.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.239(3) .
Cd1 O2 2.239(3) 3_766
Cd1 O4 2.240(3) 3_765
Cd1 O4 2.240(3) 1_556
Cd1 O5 2.286(3) 3_665
Cd1 O5 2.286(3) 1_656
Cd2 O1 2.179(4) .
Cd2 O3 2.235(4) 1_556
Cd2 O5 2.329(4) 1_656
Cd2 O1W 2.344(7) .
Cd2 O2W 2.345(5) .
Cd2 O6 2.425(5) 1_656
Cd2 C15 2.734(5) 1_656
C1 O2 1.230(7) .
C1 O1 1.269(8) .
C1 C2 1.512(7) .
C2 C7 1.364(10) .
C2 C3 1.384(9) .
C3 C4 1.345(10) .
C3 H3A 0.9500 .
C4 C5 1.375(15) .
C4 H4A 0.9500 .
C5 C6 1.373(12) .
C5 O7 1.419(8) .
C6 C7 1.407(9) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 O4 1.239(7) .
C8 O3 1.246(7) .
C8 C9 1.503(7) .
C9 C14 1.381(10) .
C9 C10 1.389(8) .
C10 C11 1.427(10) .
C10 H10A 0.9500 .
C11 C12 1.337(15) .
C11 H11A 0.9500 .
C12 C13 1.338(13) .
C12 O8 1.393(8) .
C13 C14 1.404(9) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 O6 1.246(7) .
C15 O5 1.282(6) .
C15 C16 1.473(7) .
C15 Cd2 2.734(5) 1_454
C16 C21 1.379(7) .
C16 C17 1.389(9) .
C17 C18 1.396(8) .
C17 H17A 0.9500 .
C18 C19 1.386(8) .
C18 H18A 0.9500 .
C19 C20 1.364(10) .
C19 O9 1.376(7) .
C20 C21 1.414(9) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.356(7) .
C22 O7 1.369(7) .
C22 C27 1.380(7) .
C23 C24 1.353(8) .
C23 H23A 0.9500 .
C24 O8 1.365(7) .
C24 C25 1.383(8) .
C25 C26 1.387(8) .
C25 H25A 0.9500 .
C26 C27 1.344(8) .
C26 O9 1.379(6) .
C27 H27A 0.9500 .
O3 Cd2 2.235(4) 1_554
O4 Cd1 2.240(3) 1_554
O5 Cd1 2.286(3) 1_454
O5 Cd2 2.329(4) 1_454
O6 Cd2 2.425(5) 1_454
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.016 0.494 -0.005 2463 629 ' '
