#------------------------------------------------------------------------------
#$Date: 2016-01-05 08:45:14 +0200 (Tue, 05 Jan 2016) $
#$Revision: 173502 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055264.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_7055264
loop_
_publ_author_name
'Zhu, Yan-Yu'
'Wang, Mei-Ling'
'Ma, Ming-Xue'
'Sun, Zhen-Gang'
'Jiao, Cheng-Qi'
'Ma, Chao'
'Li, Huan-Yu'
_publ_section_title
;
 Transition metal phosphonates with supramolecular structures: syntheses,
 structures, surface photovoltage and luminescence properties
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              578
_journal_paper_doi               10.1039/C5NJ02417J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C30 H27 Cd N2 O9 P3'
_chemical_formula_weight         764.84
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1419(6)
_cell_length_b                   14.4775(7)
_cell_length_c                   17.4996(8)
_cell_measurement_reflns_used    6824
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.20
_cell_volume                     3119.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.654
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+2.9537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5259
_reflns_number_total             6474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02417j2.cif
_cod_data_source_block           szg228
_cod_database_code               7055264
_shelx_shelxl_version_number     2014/7
_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   0.875
_shelx_estimated_absorpt_t_max   0.939
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
Cd1 Cd 0.12595(2) 0.93446(2) 0.02597(2) 0.03048(7) Uani 1 1 d . .
P1 P 0.35605(6) 0.91600(6) -0.02496(5) 0.04071(19) Uani 1 1 d . .
P2 P -0.00445(6) 0.94243(5) 0.15981(4) 0.03329(16) Uani 1 1 d . .
P3 P 0.29849(6) 1.07509(5) 0.17435(5) 0.04066(19) Uani 1 1 d . .
O1 O 0.23669(16) 0.93770(15) -0.05013(13) 0.0444(5) Uani 1 1 d . .
O2 O 0.42734(16) 0.95376(15) 0.05623(12) 0.0445(5) Uani 1 1 d . .
O3 O 0.3949(2) 0.9513(2) -0.09478(14) 0.0649(7) Uani 1 1 d . .
H3A H 0.4471 0.9858 -0.0756 0.078 Uiso 1 1 calc R U
O4 O -0.00661(15) 0.97690(12) 0.07732(11) 0.0317(4) Uani 1 1 d . .
O5 O 0.10182(18) 0.95453(16) 0.22857(12) 0.0496(6) Uani 1 1 d . .
O6 O -0.09607(19) 0.99211(16) 0.18223(12) 0.0473(5) Uani 1 1 d . .
H6A H -0.1429 1.0109 0.1405 0.057 Uiso 1 1 calc R U
O7 O 0.21548(16) 1.05736(13) 0.09282(13) 0.0422(5) Uani 1 1 d . .
O8 O 0.2635(2) 1.0524(2) 0.24645(15) 0.0659(7) Uani 1 1 d . .
H8A H 0.2097 1.0190 0.2312 0.079 Uiso 1 1 calc R U
O9 O 0.40520(17) 1.02058(16) 0.18749(13) 0.0479(5) Uani 1 1 d . .
H9A H 0.4037 0.9985 0.1440 0.057 Uiso 1 1 calc R U
N1 N 0.05134(18) 0.79638(16) -0.03623(14) 0.0337(5) Uani 1 1 d . .
N2 N 0.21661(19) 0.80873(16) 0.11229(15) 0.0369(5) Uani 1 1 d . .
C1 C 0.3694(3) 0.7924(3) -0.0243(2) 0.0491(8) Uani 1 1 d . .
C2 C 0.2976(3) 0.7393(3) -0.0854(2) 0.0590(9) Uani 1 1 d . .
H2 H 0.2421 0.7684 -0.1267 0.071 Uiso 1 1 calc R U
C3 C 0.3064(4) 0.6446(3) -0.0865(3) 0.0794(13) Uani 1 1 d . .
H3 H 0.2588 0.6106 -0.1292 0.095 Uiso 1 1 calc R U
C4 C 0.3852(5) 0.6010(4) -0.0249(4) 0.1014(18) Uani 1 1 d . .
H4 H 0.3916 0.5371 -0.0258 0.122 Uiso 1 1 calc R U
C5 C 0.4552(5) 0.6506(4) 0.0387(4) 0.1112(19) Uani 1 1 d . .
H5 H 0.5072 0.6202 0.0815 0.133 Uiso 1 1 calc R U
C6 C 0.4481(4) 0.7466(3) 0.0387(3) 0.0827(14) Uani 1 1 d . .
H6 H 0.4965 0.7803 0.0812 0.099 Uiso 1 1 calc R U
C7 C -0.0405(3) 0.8225(2) 0.15013(18) 0.0420(7) Uani 1 1 d . .
C8 C -0.1382(4) 0.7958(3) 0.0944(3) 0.0966(18) Uani 1 1 d . .
H8 H -0.1832 0.8393 0.0597 0.116 Uiso 1 1 calc R U
C9 C -0.1702(6) 0.7039(4) 0.0896(4) 0.138(3) Uani 1 1 d . .
H9 H -0.2372 0.6865 0.0522 0.166 Uiso 1 1 calc R U
C10 C -0.1052(7) 0.6396(3) 0.1386(4) 0.108(2) Uani 1 1 d . .
H10 H -0.1283 0.5786 0.1361 0.130 Uiso 1 1 calc R U
C11 C -0.0068(6) 0.6642(3) 0.1913(3) 0.0915(18) Uani 1 1 d . .
H11 H 0.0393 0.6194 0.2234 0.110 Uiso 1 1 calc R U
C12 C 0.0265(4) 0.7560(2) 0.1980(2) 0.0648(11) Uani 1 1 d . .
H12 H 0.0943 0.7723 0.2349 0.078 Uiso 1 1 calc R U
C13 C 0.3380(3) 1.1951(2) 0.1830(3) 0.0626(11) Uani 1 1 d . .
C14 C 0.3677(4) 1.2337(3) 0.1202(3) 0.0894(16) Uani 1 1 d . .
H14 H 0.3641 1.1974 0.0755 0.107 Uiso 1 1 calc R U
C15 C 0.4020(5) 1.3245(4) 0.1232(5) 0.126(3) Uani 1 1 d . .
H15 H 0.4226 1.3505 0.0822 0.151 Uiso 1 1 calc R U
C16 C 0.4038(5) 1.3739(4) 0.1913(5) 0.140(4) Uani 1 1 d . .
H16 H 0.4274 1.4349 0.1948 0.169 Uiso 1 1 calc R U
C17 C 0.3740(6) 1.3418(5) 0.2541(5) 0.136(3) Uani 1 1 d . .
H17 H 0.3757 1.3795 0.2975 0.164 Uiso 1 1 calc R U
C18 C 0.3403(4) 1.2474(3) 0.2498(3) 0.1014(19) Uani 1 1 d . .
H18 H 0.3203 1.2216 0.2912 0.122 Uiso 1 1 calc R U
C19 C -0.0270(2) 0.7902(2) -0.10840(18) 0.0423(7) Uani 1 1 d . .
H19 H -0.0602 0.8444 -0.1337 0.051 Uiso 1 1 calc R U
C20 C -0.0621(3) 0.7065(2) -0.1482(2) 0.0494(8) Uani 1 1 d . .
H20 H -0.1171 0.7052 -0.1991 0.059 Uiso 1 1 calc R U
C21 C -0.0150(3) 0.6272(2) -0.1118(2) 0.0516(8) Uani 1 1 d . .
H21 H -0.0367 0.5709 -0.1380 0.062 Uiso 1 1 calc R U
C22 C 0.0665(3) 0.6301(2) -0.0346(2) 0.0430(7) Uani 1 1 d . .
C23 C 0.0988(2) 0.71766(19) 0.00130(18) 0.0337(6) Uani 1 1 d . .
C24 C 0.1180(3) 0.5493(2) 0.0086(3) 0.0592(10) Uani 1 1 d . .
H24 H 0.0977 0.4916 -0.0152 0.071 Uiso 1 1 calc R U
C25 C 0.1951(3) 0.5550(2) 0.0827(3) 0.0614(10) Uani 1 1 d . .
H25 H 0.2258 0.5010 0.1098 0.074 Uiso 1 1 calc R U
C26 C 0.2313(3) 0.6421(2) 0.1208(2) 0.0482(8) Uani 1 1 d . .
C27 C 0.1842(2) 0.72382(19) 0.07954(18) 0.0355(6) Uani 1 1 d . .
C28 C 0.3128(3) 0.6504(2) 0.1977(2) 0.0609(10) Uani 1 1 d . .
H28 H 0.3452 0.5979 0.2267 0.073 Uiso 1 1 calc R U
C29 C 0.3439(3) 0.7357(3) 0.2294(2) 0.0575(9) Uani 1 1 d . .
H29 H 0.3980 0.7423 0.2803 0.069 Uiso 1 1 calc R U
C30 C 0.2942(3) 0.8129(2) 0.18493(19) 0.0470(8) Uani 1 1 d . .
H30 H 0.3166 0.8709 0.2074 0.056 Uiso 1 1 calc R U
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'
P P 0.1023 0.0942 '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
O7 Cd1 O1 87.86(8) . .
O7 Cd1 O4 85.11(7) . .
O1 Cd1 O4 160.27(7) . .
O7 Cd1 O4 93.25(7) . 3_575
O1 Cd1 O4 85.96(7) . 3_575
O4 Cd1 O4 76.07(7) . 3_575
O7 Cd1 N1 173.19(8) . .
O1 Cd1 N1 89.72(8) . .
O4 Cd1 N1 99.16(7) . .
O4 Cd1 N1 92.92(7) 3_575 .
O7 Cd1 N2 102.73(8) . .
O1 Cd1 N2 96.02(8) . .
O4 Cd1 N2 103.50(7) . .
O4 Cd1 N2 163.95(7) 3_575 .
N1 Cd1 N2 71.20(8) . .
O2 P1 O1 116.19(13) . .
O2 P1 O3 110.68(13) . .
O1 P1 O3 107.06(14) . .
O2 P1 C1 109.17(15) . .
O1 P1 C1 107.39(13) . .
O3 P1 C1 105.81(16) . .
O5 P2 O4 115.27(12) . .
O5 P2 O6 109.08(13) . .
O4 P2 O6 109.06(11) . .
O5 P2 C7 109.26(14) . .
O4 P2 C7 108.18(12) . .
O6 P2 C7 105.53(14) . .
O7 P3 O8 115.20(14) . .
O7 P3 O9 112.12(12) . .
O8 P3 O9 106.63(15) . .
O7 P3 C13 109.91(15) . .
O8 P3 C13 107.41(19) . .
O9 P3 C13 104.96(15) . .
P1 O1 Cd1 129.32(12) . .
P1 O3 H3A 109.5 . .
P2 O4 Cd1 121.15(10) . .
P2 O4 Cd1 134.83(11) . 3_575
Cd1 O4 Cd1 103.93(7) . 3_575
P2 O6 H6A 109.5 . .
P3 O7 Cd1 135.99(12) . .
P3 O8 H8A 109.5 . .
P3 O9 H9A 109.5 . .
C19 N1 C23 118.6(2) . .
C19 N1 Cd1 124.39(19) . .
C23 N1 Cd1 116.71(18) . .
C30 N2 C27 118.0(2) . .
C30 N2 Cd1 128.0(2) . .
C27 N2 Cd1 113.99(18) . .
C2 C1 C6 117.8(4) . .
C2 C1 P1 120.5(3) . .
C6 C1 P1 121.6(3) . .
C3 C2 C1 121.7(4) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C4 C3 C2 119.6(4) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 120.6(5) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 119.7(5) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C1 C6 C5 120.5(5) . .
C1 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 C12 118.5(3) . .
C8 C7 P2 119.5(3) . .
C12 C7 P2 122.0(3) . .
C7 C8 C9 120.2(5) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C10 C9 C8 120.7(6) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 119.7(5) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.6(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C7 C12 C11 120.2(5) . .
C7 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C18 C13 C14 120.9(4) . .
C18 C13 P3 121.2(4) . .
C14 C13 P3 117.9(3) . .
C15 C14 C13 121.6(6) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C16 115.5(7) . .
C14 C15 H15 122.3 . .
C16 C15 H15 122.3 . .
C17 C16 C15 126.3(7) . .
C17 C16 H16 116.9 . .
C15 C16 H16 116.9 . .
C16 C17 C18 116.9(7) . .
C16 C17 H17 121.5 . .
C18 C17 H17 121.5 . .
C13 C18 C17 118.8(7) . .
C13 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
N1 C19 C20 123.1(3) . .
N1 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C21 C20 C19 119.0(3) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C22 119.9(3) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C23 117.7(3) . .
C21 C22 C24 123.2(3) . .
C23 C22 C24 119.1(3) . .
N1 C23 C22 121.6(3) . .
N1 C23 C27 118.9(2) . .
C22 C23 C27 119.5(3) . .
C25 C24 C22 121.3(3) . .
C25 C24 H24 119.3 . .
C22 C24 H24 119.3 . .
C24 C25 C26 121.4(3) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C28 C26 C27 118.0(3) . .
C28 C26 C25 122.8(3) . .
C27 C26 C25 119.1(3) . .
N2 C27 C26 121.7(3) . .
N2 C27 C23 118.9(2) . .
C26 C27 C23 119.4(3) . .
C29 C28 C26 119.4(3) . .
C29 C28 H28 120.3 . .
C26 C28 H28 120.3 . .
C28 C29 C30 119.2(3) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
N2 C30 C29 123.7(3) . .
N2 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.2265(19) .
Cd1 O1 2.291(2) .
Cd1 O4 2.3050(19) .
Cd1 O4 2.3225(17) 3_575
Cd1 N1 2.323(2) .
Cd1 N2 2.400(2) .
P1 O2 1.505(2) .
P1 O1 1.507(2) .
P1 O3 1.565(2) .
P1 C1 1.798(4) .
P2 O5 1.502(2) .
P2 O4 1.5181(19) .
P2 O6 1.566(2) .
P2 C7 1.792(3) .
P3 O7 1.485(2) .
P3 O8 1.522(3) .
P3 O9 1.555(2) .
P3 C13 1.805(4) .
O3 H3A 0.8200 .
O4 Cd1 2.3224(17) 3_575
O6 H6A 0.8200 .
O8 H8A 0.8200 .
O9 H9A 0.8200 .
N1 C19 1.325(4) .
N1 C23 1.354(4) .
N2 C30 1.324(4) .
N2 C27 1.360(4) .
C1 C2 1.385(5) .
C1 C6 1.388(5) .
C2 C3 1.377(6) .
C2 H2 0.9300 .
C3 C4 1.361(7) .
C3 H3 0.9300 .
C4 C5 1.373(7) .
C4 H4 0.9300 .
C5 C6 1.393(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.369(5) .
C7 C12 1.375(5) .
C8 C9 1.390(6) .
C8 H8 0.9300 .
C9 C10 1.349(8) .
C9 H9 0.9300 .
C10 C11 1.348(8) .
C10 H10 0.9300 .
C11 C12 1.391(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.384(6) .
C13 C14 1.404(7) .
C14 C15 1.385(6) .
C14 H14 0.9300 .
C15 C16 1.384(10) .
C15 H15 0.9300 .
C16 C17 1.370(11) .
C16 H16 0.9300 .
C17 C18 1.430(8) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.394(4) .
C19 H19 0.9300 .
C20 C21 1.354(5) .
C20 H20 0.9300 .
C21 C22 1.402(5) .
C21 H21 0.9300 .
C22 C23 1.413(4) .
C22 C24 1.427(5) .
C23 C27 1.438(4) .
C24 C25 1.341(5) .
C24 H24 0.9300 .
C25 C26 1.427(5) .
C25 H25 0.9300 .
C26 C28 1.403(5) .
C26 C27 1.412(4) .
C28 C29 1.357(5) .
C28 H28 0.9300 .
C29 C30 1.389(4) .
C29 H29 0.9300 .
C30 H30 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O2 0.82 1.79 2.589(3) 163.4 3_675
