#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:49:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180483 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215201.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_7215201
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            'C32 H38 Cd N8 O6 P2'
_chemical_formula_weight         805.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 113.244(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4704(16)
_cell_length_b                   28.935(2)
_cell_length_c                   8.6998(7)
_cell_measurement_temperature    296(2)
_cell_volume                     4040.8(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16813
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00072(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0533
_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)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                2728
_reflns_number_total             4064
_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/m
_cod_database_code               7215201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Cd1 Cd 0.5000 0.158856(17) 1.0000 0.0469(2) Uani 1 2 d S
P1 P 0.29433(9) 0.17161(5) 0.63933(16) 0.0605(4) Uani 1 1 d .
N1 N 0.4512(3) 0.10133(14) 1.1212(5) 0.0552(10) Uani 1 1 d .
N3 N 0.4584(2) 0.21273(13) 1.1490(5) 0.0535(10) Uani 1 1 d .
C1 C 0.2039(3) 0.1370(2) 0.3188(6) 0.0623(13) Uani 1 1 d .
C2 C 0.1720(3) 0.17491(19) 0.2180(6) 0.0622(13) Uani 1 1 d .
H2A H 0.2048 0.2012 0.2337 0.075 Uiso 1 1 calc R
C3 C 0.0933(3) 0.1747(2) 0.0954(6) 0.0653(14) Uani 1 1 d .
H3A H 0.0732 0.2011 0.0308 0.078 Uiso 1 1 calc R
C4 C 0.0428(3) 0.1355(2) 0.0658(6) 0.0619(13) Uani 1 1 d .
C5 C 0.0763(4) 0.0974(2) 0.1654(7) 0.0848(18) Uani 1 1 d .
H5A H 0.0444 0.0707 0.1490 0.102 Uiso 1 1 calc R
C6 C 0.1558(4) 0.0980(2) 0.2889(7) 0.0806(17) Uani 1 1 d .
H6A H 0.1769 0.0716 0.3524 0.097 Uiso 1 1 calc R
C7 C 0.2883(3) 0.1383(2) 0.4617(6) 0.0685(14) Uani 1 1 d .
H7A H 0.3283 0.1507 0.4205 0.082 Uiso 1 1 calc R
H7B H 0.3050 0.1069 0.4982 0.082 Uiso 1 1 calc R
C8 C 0.2100(6) 0.1168(4) 0.7567(17) 0.194(5) Uani 1 1 d D
H8A H 0.2289 0.0922 0.7045 0.233 Uiso 1 1 calc R
H8B H 0.2519 0.1200 0.8695 0.233 Uiso 1 1 calc R
C9 C 0.1389(11) 0.1002(7) 0.773(3) 0.311(10) Uani 1 1 d D
H9A H 0.1507 0.0707 0.8279 0.467 Uiso 1 1 calc R
H9B H 0.0949 0.0970 0.6644 0.467 Uiso 1 1 calc R
H9C H 0.1221 0.1216 0.8385 0.467 Uiso 1 1 calc R
C10 C 0.4077(3) 0.06588(18) 1.0451(6) 0.0602(13) Uani 1 1 d .
H10A H 0.3971 0.0580 0.9350 0.072 Uiso 1 1 calc R
N2 N 0.3797(3) 0.04183(15) 1.1443(6) 0.0662(12) Uani 1 1 d .
C11 C 0.4086(5) 0.0634(2) 1.2937(7) 0.095(2) Uani 1 1 d .
H11A H 0.3995 0.0550 1.3883 0.114 Uiso 1 1 calc R
C12 C 0.4531(5) 0.0992(2) 1.2782(7) 0.095(2) Uani 1 1 d .
H12A H 0.4815 0.1198 1.3636 0.113 Uiso 1 1 calc R
C13 C 0.3289(5) 0.0000 1.0987(12) 0.081(2) Uani 1 2 d S
H13A H 0.2962 0.0000 0.9790 0.097 Uiso 1 2 calc SR
H13B H 0.2906 0.0000 1.1545 0.097 Uiso 1 2 calc SR
C14 C 0.5073(3) 0.23792(16) 1.2743(6) 0.0533(12) Uani 1 1 d .
H14A H 0.5647 0.2399 1.3071 0.064 Uiso 1 1 calc R
N4 N 0.4644(3) 0.26055(13) 1.3499(5) 0.0568(10) Uani 1 1 d .
C15 C 0.3829(3) 0.2481(2) 1.2678(7) 0.0705(15) Uani 1 1 d .
H15A H 0.3380 0.2579 1.2914 0.085 Uiso 1 1 calc R
C16 C 0.3805(3) 0.21915(19) 1.1471(7) 0.0665(14) Uani 1 1 d .
H16A H 0.3324 0.2052 1.0717 0.080 Uiso 1 1 calc R
C17 C 0.5000 0.2888(3) 1.5000 0.070(2) Uani 1 2 d S
H17A H 0.4570 0.3085 1.5087 0.084 Uiso 0.50 1 calc PR
H17B H 0.5430 0.3085 1.4913 0.084 Uiso 0.50 1 calc PR
O1 O 0.3699(2) 0.16005(13) 0.7825(4) 0.0759(11) Uani 1 1 d .
O2 O 0.2862(3) 0.22209(14) 0.5949(5) 0.1098(16) Uani 1 1 d .
O3 O 0.2137(2) 0.15909(16) 0.6692(5) 0.0834(12) Uani 1 1 d 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'
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'
P P 0.1023 0.0942 '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
N1 Cd1 N1 87.59(19) 2_657 .
N1 Cd1 O1 87.93(14) 2_657 2_657
N1 Cd1 O1 93.30(14) . 2_657
N1 Cd1 O1 93.30(14) 2_657 .
N1 Cd1 O1 87.93(14) . .
O1 Cd1 O1 178.29(19) 2_657 .
N1 Cd1 N3 173.87(14) 2_657 .
N1 Cd1 N3 88.62(13) . .
O1 Cd1 N3 87.49(14) 2_657 .
O1 Cd1 N3 91.37(14) . .
N1 Cd1 N3 88.62(13) 2_657 2_657
N1 Cd1 N3 173.87(14) . 2_657
O1 Cd1 N3 91.37(14) 2_657 2_657
O1 Cd1 N3 87.49(14) . 2_657
N3 Cd1 N3 95.55(18) . 2_657
O1 P1 O2 114.0(2) . .
O1 P1 O3 112.1(2) . .
O2 P1 O3 105.5(3) . .
O1 P1 C7 109.9(2) . .
O2 P1 C7 109.5(3) . .
O3 P1 C7 105.5(2) . .
C10 N1 C12 104.7(5) . .
C10 N1 Cd1 126.0(3) . .
C12 N1 Cd1 128.9(4) . .
C14 N3 C16 104.7(4) . .
C14 N3 Cd1 126.4(3) . .
C16 N3 Cd1 127.9(3) . .
C6 C1 C2 118.1(5) . .
C6 C1 C7 120.3(5) . .
C2 C1 C7 121.5(5) . .
C3 C2 C1 121.5(5) . .
C2 C3 C4 121.0(5) . .
C5 C4 C3 116.8(5) . .
C5 C4 C4 122.3(4) . 2
C3 C4 C4 120.9(3) . 2
C4 C5 C6 121.8(6) . .
C1 C6 C5 120.7(5) . .
C1 C7 P1 115.5(4) . .
C9 C8 O3 124.7(11) . .
N1 C10 N2 111.9(4) . .
C10 N2 C11 106.7(5) . .
C10 N2 C13 126.3(5) . .
C11 N2 C13 127.0(5) . .
C12 C11 N2 105.9(5) . .
C11 C12 N1 110.8(6) . .
N2 C13 N2 112.0(7) . 6
N3 C14 N4 111.8(4) . .
C14 N4 C15 106.4(4) . .
C14 N4 C17 126.0(4) . .
C15 N4 C17 127.3(4) . .
C16 C15 N4 106.3(5) . .
C15 C16 N3 110.8(5) . .
N4 C17 N4 111.6(6) . 2_658
P1 O1 Cd1 166.5(2) . .
C8 O3 P1 120.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.306(4) 2_657
Cd1 N1 2.306(4) .
Cd1 O1 2.313(3) 2_657
Cd1 O1 2.313(3) .
Cd1 N3 2.320(4) .
Cd1 N3 2.320(4) 2_657
P1 O1 1.452(4) .
P1 O2 1.503(4) .
P1 O3 1.572(4) .
P1 C7 1.788(5) .
N1 C10 1.293(6) .
N1 C12 1.355(6) .
N3 C14 1.310(6) .
N3 C16 1.367(6) .
C1 C6 1.369(8) .
C1 C2 1.377(7) .
C1 C7 1.509(6) .
C2 C3 1.368(7) .
C3 C4 1.399(8) .
C4 C5 1.380(7) .
C4 C4 1.481(9) 2
C5 C6 1.381(7) .
C8 C9 1.389(12) .
C8 O3 1.456(9) .
C10 N2 1.342(6) .
N2 C11 1.347(7) .
N2 C13 1.460(6) .
C11 C12 1.333(8) .
C13 N2 1.460(6) 6
C14 N4 1.347(6) .
N4 C15 1.366(6) .
N4 C17 1.456(5) .
C15 C16 1.331(7) .
C17 N4 1.456(5) 2_658
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 0.000 0.000 -0.306 295 138 ' '
2 0.500 0.500 0.364 295 138 ' '
