#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219845.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_7219845
loop_
_publ_author_name
'Yang, Li-Zi'
'Fang, Ran'
'Dou, Wei'
'Kirillov, Alexander M.'
'Xu, Cai-ling'
'Liu, Wei-Sheng'
_publ_section_title
;
 Structural diversity in new coordination polymers modulated by semirigid
 ether-linked pyridine-phthalate building block and ancillary ligands:
 syntheses, structures, and luminescence properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3117
_journal_paper_doi               10.1039/C5CE00341E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '0.04(C100 H68 Cd4 N20 O20), 0.14(H2 O)'
_chemical_formula_sum            'C3.57 H2.71 Cd0.14 N0.71 O0.86'
_chemical_formula_weight         85.41
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-09 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.332(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            28
_cell_length_a                   13.9673(5)
_cell_length_b                   11.3875(2)
_cell_length_c                   14.9718(4)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    293.22(10)
_cell_measurement_theta_max      30.0780
_cell_measurement_theta_min      3.2730
_cell_volume                     2356.17(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.22(10)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -85.00   -4.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1154  -38.0000    0.0000 81

  2 omega  -91.00   11.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1154  -77.0000 -180.0000 102

  3 omega    7.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2716  -36.0000 -101.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0433661000
_diffrn_orient_matrix_UB_12      -0.0273615000
_diffrn_orient_matrix_UB_13      0.0203010000
_diffrn_orient_matrix_UB_21      -0.0216694000
_diffrn_orient_matrix_UB_22      -0.0559588000
_diffrn_orient_matrix_UB_23      -0.0088570000
_diffrn_orient_matrix_UB_31      0.0168726000
_diffrn_orient_matrix_UB_32      -0.0014259000
_diffrn_orient_matrix_UB_33      -0.0424285000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10446
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0323
_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)+(0.0329P)²+1.7808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                3022
_reflns_number_total             4215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00341e2.cif
_cod_data_source_block           0715-4-cd(no3)2
_cod_depositor_comments
'Adding full bibliography for 7219841--7219847.cif.'
_cod_original_cell_volume        2356.18(11)
_cod_database_code               7219845
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C H O N Cd'
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C12(H12), C33(H33), C34(H34), C1(H1), C13(H13), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C35(H35),
  C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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
_atom_site_refinement_flags_adp
O3 O 0.44014(19) 0.6187(2) 0.25432(17) 0.0423(7) Uani 1 d . .
O2 O 0.4261(2) 0.8038(2) 0.21161(17) 0.0437(7) Uani 1 d . .
C11 C 0.3931(3) 0.7006(3) 0.2120(2) 0.0345(9) Uani 1 d . .
N2 N 0.3505(2) -0.6312(3) -0.1951(2) 0.0373(8) Uani 1 d . .
C23 C 0.2541(3) -0.6315(4) -0.1871(3) 0.0471(11) Uani 1 d . .
H23 H 0.2115 -0.6925 -0.2053 0.057 Uiso 1 calc R .
C22 C 0.2300(3) -0.5313(4) -0.1493(3) 0.0509(12) Uani 1 d . .
H22 H 0.1689 -0.5102 -0.1371 0.061 Uiso 1 calc R .
C12 C 0.3835(3) -0.5293(3) -0.1611(2) 0.0377(10) Uani 1 d . .
H12 H 0.4474 -0.5047 -0.1578 0.045 Uiso 1 calc R .
N4 N 0.3129(2) -0.4660(3) -0.1319(2) 0.0369(8) Uani 1 d . .
C15 C 0.3220(3) -0.3479(3) -0.0987(2) 0.0351(9) Uani 1 d . .
C33 C 0.4041(3) -0.3149(3) -0.0415(2) 0.0397(10) Uani 1 d . .
H33 H 0.4525 -0.3694 -0.0227 0.048 Uiso 1 calc R .
C34 C 0.2503(3) -0.2687(3) -0.1261(3) 0.0437(11) Uani 1 d . .
H34 H 0.1957 -0.2918 -0.1653 0.052 Uiso 1 calc R .
Cd1 Cd 0.42442(2) 0.24966(2) 0.212249(16) 0.03114(11) Uani 1 d . .
C1 C 0.2325(3) 0.7666(3) 0.1335(3) 0.0411(10) Uani 1 d . .
H1 H 0.2509 0.8436 0.1475 0.049 Uiso 1 calc R .
C2 C 0.3307(3) 0.4535(3) 0.1644(2) 0.0323(9) Uani 1 d . .
C3 C 0.1776(3) 0.5400(3) 0.0914(3) 0.0396(10) Uani 1 d . .
C4 C 0.2954(3) 0.6752(3) 0.1607(2) 0.0314(9) Uani 1 d . .
C7 C 0.2682(3) 0.5591(3) 0.1397(2) 0.0308(8) Uani 1 d . .
C8 C 0.3416(3) -0.1196(3) -0.0396(2) 0.0348(9) Uani 1 d . .
O6 O 0.1517(2) 0.4249(3) 0.0655(2) 0.0566(8) Uani 1 d . .
N5 N 0.3493(2) -0.0009(3) -0.00767(19) 0.0366(8) Uani 1 d . .
C13 C 0.3822(3) 0.0333(3) 0.0771(2) 0.0381(10) Uani 1 d . .
H13 H 0.4073 -0.0171 0.1235 0.046 Uiso 1 calc R .
C16 C 0.3185(3) 0.0985(3) -0.0552(3) 0.0438(10) Uani 1 d . .
H16 H 0.2923 0.1026 -0.1159 0.053 Uiso 1 calc R .
N1 N 0.3742(2) 0.1478(3) 0.08573(19) 0.0368(8) Uani 1 d . .
C18 C 0.3332(3) 0.1879(3) 0.0026(3) 0.0424(10) Uani 1 d . .
H18 H 0.3179 0.2659 -0.0114 0.051 Uiso 1 calc R .
C19 C 0.4136(3) -0.1985(3) -0.0123(2) 0.0371(9) Uani 1 d . .
H19 H 0.4688 -0.1747 0.0256 0.044 Uiso 1 calc R .
C20 C 0.1146(3) 0.6289(4) 0.0637(3) 0.0538(12) Uani 1 d . .
H20 H 0.0543 0.6128 0.0310 0.065 Uiso 1 calc R .
C21 C 0.1424(3) 0.7432(4) 0.0853(3) 0.0521(12) Uani 1 d . .
H21 H 0.1001 0.8048 0.0674 0.063 Uiso 1 calc R .
C25 C 0.2591(3) -0.1537(3) -0.0953(3) 0.0446(10) Uani 1 d . .
H25 H 0.2096 -0.1000 -0.1123 0.054 Uiso 1 calc R .
C26 C 0.0806(5) 0.2447(5) 0.0950(5) 0.085(2) Uani 1 d . .
H26 H 0.0997 0.2153 0.0424 0.102 Uiso 1 calc R .
C27 C 0.1037(3) 0.3592(4) 0.1230(4) 0.0604(13) Uani 1 d . .
C28 C 0.0796(4) 0.3992(5) 0.2028(4) 0.0778(17) Uani 1 d . .
H28 H 0.0970 0.4747 0.2225 0.093 Uiso 1 calc R .
C35 C 0.0296(5) 0.1769(5) 0.1459(5) 0.088(2) Uani 1 d . .
H35 H 0.0107 0.1016 0.1268 0.105 Uiso 1 calc R .
N6 N 0.0295(4) 0.3277(6) 0.2543(4) 0.118(2) Uani 1 d . .
C32 C 0.0075(5) 0.2161(6) 0.2198(6) 0.104(2) Uani 1 d . U
H32 H -0.0261 0.1661 0.2533 0.125 Uiso 1 calc R .
O7 O 0.3958(2) 0.4275(2) 0.11859(17) 0.0402(7) Uani 1 d . .
O8 O 0.3107(2) 0.3911(2) 0.22861(17) 0.0418(7) Uani 1 d . .
O12 O 0.0464(10) 0.0361(14) -0.0701(13) 0.348(6) Uani 1 d . U
H12A H 0.1037 0.0322 -0.0418 0.522 Uiso 1 d G .
H12B H 0.0451 0.0833 -0.1142 0.522 Uiso 1 d G .
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
C11 O3 Cd1 89.0(2) . 2_655
C11 O2 Cd1 93.1(2) . 2_655
O3 C11 O2 121.9(4) . .
O3 C11 Cd1 63.2(2) . 2_655
O3 C11 C4 119.1(3) . .
O2 C11 Cd1 59.0(2) . 2_655
O2 C11 C4 118.9(3) . .
C4 C11 Cd1 174.0(2) . 2_655
C23 N2 Cd1 126.0(3) . 4
C12 N2 C23 105.1(3) . .
C12 N2 Cd1 126.0(3) . 4
C22 C23 N2 110.2(4) . .
C23 C22 N4 106.6(4) . .
N2 C12 N4 111.4(4) . .
C22 N4 C15 127.3(3) . .
C12 N4 C22 106.6(3) . .
C12 N4 C15 125.7(3) . .
C33 C15 N4 119.7(4) . .
C34 C15 N4 119.4(4) . .
C34 C15 C33 120.9(4) . .
C15 C33 C19 119.0(4) . .
C15 C34 C25 119.8(4) . .
O3 Cd1 C11 27.81(10) 2_645 2_645
O3 Cd1 C2 157.18(11) 2_645 .
O3 Cd1 O7 133.35(9) 2_645 .
O2 Cd1 O3 55.63(9) 2_645 2_645
O2 Cd1 C11 27.91(11) 2_645 2_645
O2 Cd1 C2 105.60(10) 2_645 .
O2 Cd1 O7 97.01(9) 2_645 .
C11 Cd1 C2 132.86(11) 2_645 .
N2 Cd1 O3 85.33(10) 4_556 2_645
N2 Cd1 O2 108.25(11) 4_556 2_645
N2 Cd1 C11 96.04(11) 4_556 2_645
N2 Cd1 C2 115.01(12) 4_556 .
N2 Cd1 O7 141.31(10) 4_556 .
N2 Cd1 O8 88.22(10) 4_556 .
N1 Cd1 O3 89.75(10) . 2_645
N1 Cd1 O2 134.66(11) . 2_645
N1 Cd1 C11 114.13(11) . 2_645
N1 Cd1 N2 95.36(11) . 4_556
N1 Cd1 C2 98.03(10) . .
N1 Cd1 O7 86.52(9) . .
N1 Cd1 O8 108.38(10) . .
O7 Cd1 C11 118.41(10) . 2_645
O7 Cd1 C2 27.47(10) . .
O8 Cd1 O3 161.27(9) . 2_645
O8 Cd1 O2 110.44(9) . 2_645
O8 Cd1 C11 136.60(11) . 2_645
O8 Cd1 C2 27.59(10) . .
O8 Cd1 O7 55.06(9) . .
C21 C1 C4 120.0(4) . .
C7 C2 Cd1 173.3(3) . .
O7 C2 Cd1 65.21(19) . .
O7 C2 C7 119.8(3) . .
O7 C2 O8 123.0(3) . .
O8 C2 Cd1 57.77(18) . .
O8 C2 C7 117.1(3) . .
C7 C3 O6 118.3(3) . .
C20 C3 C7 123.0(4) . .
C20 C3 O6 118.7(4) . .
C1 C4 C11 120.0(3) . .
C1 C4 C7 120.2(4) . .
C7 C4 C11 119.8(3) . .
C3 C7 C2 117.3(3) . .
C3 C7 C4 117.7(3) . .
C4 C7 C2 124.9(3) . .
C19 C8 N5 120.3(4) . .
C19 C8 C25 120.7(4) . .
C25 C8 N5 119.0(4) . .
C27 O6 C3 117.5(4) . .
C13 N5 C8 126.0(3) . .
C13 N5 C16 106.8(3) . .
C16 N5 C8 127.0(3) . .
N1 C13 N5 111.0(3) . .
C18 C16 N5 106.6(3) . .
C13 N1 Cd1 125.0(2) . .
C13 N1 C18 105.7(3) . .
C18 N1 Cd1 129.2(2) . .
C16 C18 N1 109.9(3) . .
C8 C19 C33 119.9(4) . .
C3 C20 C21 118.7(4) . .
C1 C21 C20 120.4(4) . .
C8 C25 C34 119.6(4) . .
C35 C26 C27 118.7(7) . .
O6 C27 C26 115.5(6) . .
C28 C27 O6 124.6(4) . .
C28 C27 C26 120.0(6) . .
C27 C28 N6 120.1(6) . .
C32 C35 C26 120.2(6) . .
C28 N6 C32 115.8(6) . .
C35 C32 N6 125.2(7) . .
C2 O7 Cd1 87.3(2) . .
C2 O8 Cd1 94.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C11 1.257(4) .
O3 Cd1 2.404(3) 2_655
O2 C11 1.262(5) .
O2 Cd1 2.313(3) 2_655
C11 Cd1 2.693(4) 2_655
C11 C4 1.494(5) .
N2 C23 1.369(5) .
N2 C12 1.322(4) .
N2 Cd1 2.286(3) 4
C23 C22 1.338(5) .
C22 N4 1.368(5) .
C12 N4 1.345(5) .
N4 C15 1.432(4) .
C15 C33 1.381(5) .
C15 C34 1.366(5) .
C33 C19 1.396(5) .
C34 C25 1.388(5) .
Cd1 O3 2.404(3) 2_645
Cd1 O2 2.313(3) 2_645
Cd1 C11 2.693(4) 2_645
Cd1 N2 2.286(3) 4_556
Cd1 C2 2.710(4) .
Cd1 N1 2.245(3) .
Cd1 O7 2.463(3) .
Cd1 O8 2.300(3) .
C1 C4 1.385(5) .
C1 C21 1.383(6) .
C2 C7 1.501(5) .
C2 O7 1.251(4) .
C2 O8 1.259(4) .
C3 C7 1.380(5) .
C3 O6 1.400(5) .
C3 C20 1.365(6) .
C4 C7 1.398(5) .
C8 N5 1.432(5) .
C8 C19 1.366(5) .
C8 C25 1.377(5) .
O6 C27 1.385(6) .
N5 C13 1.343(4) .
N5 C16 1.373(5) .
C13 N1 1.316(4) .
C16 C18 1.333(5) .
N1 C18 1.371(5) .
C20 C21 1.384(6) .
C26 C27 1.394(7) .
C26 C35 1.358(9) .
C27 C28 1.366(7) .
C28 N6 1.380(7) .
C35 C32 1.271(9) .
N6 C32 1.389(9) .
