#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:49:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180483 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215203.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_7215203
loop_
_publ_author_name
'Zhang, Jian-Wei'
'Zhao, Cui-Cui'
'Zhao, Yin-Ping'
'Xu, Hai-Qun'
'Du, Zi-Yi'
'Jiang, Hai-Long'
_publ_section_title
;
 Metal--organic frameworks with improved moisture stability based on a
 phosphonate monoester: effect of auxiliary N-donor ligands on framework
 dimensionality
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6635
_journal_paper_doi               10.1039/c4ce00655k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C33 H34 Cd N6 O8 P2'
_chemical_formula_weight         817.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.1600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7570(3)
_cell_length_b                   14.2474(2)
_cell_length_c                   14.6058(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3991.61(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16614
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BRICK
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
;
_refine_diff_density_max         0.613
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0376
_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)+(0.0601P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                3047
_reflns_number_total             3918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00655k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215201--7215208.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.2500 0.2500 0.5000 0.03562(13) Uani 1 2 d S . .
P1 P 0.11888(4) 0.11673(6) 0.51444(6) 0.0425(2) Uani 1 1 d D . .
N1 N 0.38441(11) 0.00041(16) 0.60175(17) 0.0293(5) Uani 1 1 d . . .
N2 N 0.31041(13) 0.11588(17) 0.52590(19) 0.0368(6) Uani 1 1 d . . .
N3 N 0.5000 -0.2952(2) 0.7500 0.0290(7) Uani 1 2 d S . .
C1 C 0.04272(18) 0.2560(2) 0.5466(3) 0.0449(8) Uani 1 1 d . . .
C2 C -0.02009(19) 0.2856(3) 0.4660(3) 0.0503(9) Uani 1 1 d . . .
H2A H -0.0521 0.2410 0.4234 0.060 Uiso 1 1 calc R . .
C3 C -0.03643(18) 0.3793(3) 0.4474(3) 0.0494(9) Uani 1 1 d . . .
H3A H -0.0789 0.3963 0.3917 0.059 Uiso 1 1 calc R . .
C4 C 0.00853(16) 0.4498(2) 0.5090(2) 0.0407(7) Uani 1 1 d . . .
C5 C 0.07207(17) 0.4184(3) 0.5915(3) 0.0460(8) Uani 1 1 d . . .
H5A H 0.1038 0.4625 0.6355 0.055 Uiso 1 1 calc R . .
C6 C 0.08842(18) 0.3253(3) 0.6088(3) 0.0485(8) Uani 1 1 d . . .
H6A H 0.1312 0.3078 0.6635 0.058 Uiso 1 1 calc R . .
C7 C 0.06120(19) 0.1539(3) 0.5649(3) 0.0502(9) Uani 1 1 d . . .
H7A H 0.0188 0.1170 0.5324 0.060 Uiso 1 1 calc R . .
H7B H 0.0834 0.1416 0.6389 0.060 Uiso 1 1 calc R . .
C8 C 0.1701(3) -0.0275(4) 0.6451(4) 0.0900(15) Uani 1 1 d . . .
H8A H 0.1710 0.0196 0.6937 0.108 Uiso 1 1 calc R . .
H8B H 0.1467 -0.0825 0.6530 0.108 Uiso 1 1 calc R . .
C9 C 0.2412(3) -0.0526(4) 0.6718(4) 0.0879(15) Uani 1 1 d . . .
H9A H 0.2647 -0.0750 0.7421 0.132 Uiso 1 1 calc R . .
H9B H 0.2650 0.0016 0.6652 0.132 Uiso 1 1 calc R . .
H9C H 0.2408 -0.1009 0.6258 0.132 Uiso 1 1 calc R . .
C10 C 0.44339(14) -0.04997(19) 0.6772(2) 0.0276(6) Uani 1 1 d . . .
C11 C 0.44195(14) -0.14689(19) 0.6767(2) 0.0288(6) Uani 1 1 d . . .
H11A H 0.4031 -0.1796 0.6285 0.035 Uiso 1 1 calc R . .
C12 C 0.5000 -0.1938(3) 0.7500 0.0266(8) Uani 1 2 d S . .
C13 C 0.5000 -0.0001(3) 0.7500 0.0279(8) Uani 1 2 d S . .
H13A H 0.5000 0.0652 0.7500 0.034 Uiso 1 2 calc SR . .
C14 C 0.36909(16) 0.0912(2) 0.6071(2) 0.0354(7) Uani 1 1 d . . .
H14A H 0.3965 0.1313 0.6614 0.043 Uiso 1 1 calc R . .
C15 C 0.28669(16) 0.0359(2) 0.4655(2) 0.0411(7) Uani 1 1 d . . .
H15A H 0.2457 0.0320 0.4029 0.049 Uiso 1 1 calc R . .
C16 C 0.33148(15) -0.0351(2) 0.5104(2) 0.0392(7) Uani 1 1 d . . .
H16A H 0.3277 -0.0959 0.4852 0.047 Uiso 1 1 calc R . .
C17 C 0.54929(16) -0.3518(2) 0.8232(2) 0.0378(7) Uani 1 1 d . . .
H17A H 0.5891 -0.3318 0.8818 0.045 Uiso 1 1 calc R A 1
O1 O 0.18620(11) 0.16915(16) 0.56879(16) 0.0427(5) Uani 1 1 d . . .
O3 O 0.12981(13) 0.00854(16) 0.5399(2) 0.0629(7) Uani 1 1 d D . .
O2 O 0.08100(13) 0.1218(2) 0.39890(18) 0.0715(9) Uani 1 1 d . . .
O1W O 0.17379(12) 0.19419(18) 0.33245(18) 0.0557(6) Uani 1 1 d . . .
C18 C 0.53053(15) -0.4403(2) 0.7964(2) 0.0424(7) Uani 0.50 1 d P . 1
H18A H 0.5544 -0.4931 0.8337 0.051 Uiso 0.50 1 calc PR . 1
N4 N 0.53053(15) -0.4403(2) 0.7964(2) 0.0424(7) Uani 0.50 1 d P . 2
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
N2 Cd1 N2 180.0 7_556 .
N2 Cd1 O1W 92.48(9) 7_556 .
N2 Cd1 O1W 87.52(9) . .
N2 Cd1 O1W 87.52(9) 7_556 7_556
N2 Cd1 O1W 92.48(9) . 7_556
O1W Cd1 O1W 180.0 . 7_556
N2 Cd1 O1 94.12(8) 7_556 .
N2 Cd1 O1 85.88(8) . .
O1W Cd1 O1 90.60(8) . .
O1W Cd1 O1 89.40(8) 7_556 .
N2 Cd1 O1 85.88(8) 7_556 7_556
N2 Cd1 O1 94.12(8) . 7_556
O1W Cd1 O1 89.40(8) . 7_556
O1W Cd1 O1 90.60(8) 7_556 7_556
O1 Cd1 O1 180.0 . 7_556
O2 P1 O1 117.17(15) . .
O2 P1 O3 104.84(17) . .
O1 P1 O3 111.22(14) . .
O2 P1 C7 109.14(16) . .
O1 P1 C7 109.36(16) . .
O3 P1 C7 104.28(16) . .
C14 N1 C16 106.9(2) . .
C14 N1 C10 126.5(2) . .
C16 N1 C10 126.6(2) . .
C14 N2 C15 105.4(2) . .
C14 N2 Cd1 128.4(2) . .
C15 N2 Cd1 125.47(19) . .
C17 N3 C17 107.5(3) 2_656 .
C17 N3 C12 126.24(17) 2_656 .
C17 N3 C12 126.24(17) . .
C2 C1 C6 117.0(3) . .
C2 C1 C7 121.5(3) . .
C6 C1 C7 121.6(3) . .
C3 C2 C1 121.6(4) . .
C2 C3 C4 122.3(3) . .
C3 C4 C5 115.4(3) . .
C3 C4 C4 123.0(4) . 5_566
C5 C4 C4 121.6(4) . 5_566
C6 C5 C4 122.1(3) . .
C5 C6 C1 121.7(3) . .
C1 C7 P1 113.0(2) . .
C9 C8 O3 113.8(4) . .
C11 C10 C13 121.8(3) . .
C11 C10 N1 119.2(2) . .
C13 C10 N1 118.9(2) . .
C10 C11 C12 118.0(3) . .
C11 C12 C11 122.2(3) 2_656 .
C11 C12 N3 118.89(17) 2_656 .
C11 C12 N3 118.89(17) . .
C10 C13 C10 118.2(3) . 2_656
N2 C14 N1 111.4(3) . .
C16 C15 N2 110.1(3) . .
C15 C16 N1 106.1(3) . .
C18 C17 N3 108.2(3) . .
P1 O1 Cd1 130.00(12) . .
C8 O3 P1 122.8(3) . .
C17 C18 C18 108.03(18) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.248(2) 7_556
Cd1 N2 2.248(2) .
Cd1 O1W 2.354(2) .
Cd1 O1W 2.354(2) 7_556
Cd1 O1 2.362(2) .
Cd1 O1 2.362(2) 7_556
P1 O2 1.490(2) .
P1 O1 1.495(2) .
P1 O3 1.577(2) .
P1 C7 1.808(3) .
N1 C14 1.347(4) .
N1 C16 1.383(4) .
N1 C10 1.429(3) .
N2 C14 1.316(4) .
N2 C15 1.383(4) .
N3 C17 1.365(3) 2_656
N3 C17 1.365(3) .
N3 C12 1.445(5) .
C1 C2 1.383(5) .
C1 C6 1.392(5) .
C1 C7 1.498(5) .
C2 C3 1.376(5) .
C3 C4 1.395(5) .
C4 C5 1.411(4) .
C4 C4 1.469(7) 5_566
C5 C6 1.365(5) .
C8 C9 1.450(6) .
C8 O3 1.456(5) .
C10 C11 1.381(4) .
C10 C13 1.384(3) .
C11 C12 1.382(3) .
C12 C11 1.382(3) 2_656
C13 C10 1.384(3) 2_656
C15 C16 1.342(4) .
C17 C18 1.327(4) .
C18 C18 1.380(6) 2_656
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 0.750 0.250 0.500 126 53 ' '
2 0.250 0.250 1.000 126 54 ' '
3 0.500 0.243 0.750 13 9 ' '
4 0.000 0.256 0.250 13 9 ' '
5 0.250 0.750 0.500 126 53 ' '
6 0.750 0.750 1.000 126 54 ' '
7 0.000 0.743 0.750 13 9 ' '
8 0.500 0.756 0.250 13 9 ' '
