#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215491.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_7215491
loop_
_publ_author_name
'Dai, Lu-Lu'
'Zhu, Yan-Yu'
'Jiao, Cheng-Qi'
'Sun, Zhen-Gang'
'Shi, Shao-Ping'
'Zhou, Wei'
'Li, Wen-Zhu'
'Sun, Tong'
'Luo, Hui'
'Ma, Ming-Xue'
_publ_section_title
;
 Syntheses, structures, luminescence and molecular recognition properties
 of four new cadmium carboxyphosphonates with 2D layered and 3D
 supramolecular structures
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5050
_journal_paper_doi               10.1039/c4ce00040d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C17 H21 Cd N2 O9 P'
_chemical_formula_weight         540.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.465(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7800(11)
_cell_length_b                   9.4034(9)
_cell_length_c                   18.8322(18)
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.43
_cell_volume                     2028.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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  'Smart Apex II CCD'
_diffrn_measurement_method       'omega 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  0.0319
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11273
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+6.1571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                3038
_reflns_number_total             4202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00040d2.cif
_cod_data_source_block           1010f
_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.

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

 Adding full bibliography for 7215488--7215491.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7215491
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.96551(3) 0.99696(4) 0.185297(19) 0.02508(12) Uani 1 1 d .
P1 P 1.06656(11) 0.86528(13) 0.35149(7) 0.0236(3) Uani 1 1 d .
O1 O 1.0178(3) 0.9966(3) 0.30683(18) 0.0297(7) Uani 1 1 d .
O2 O 1.0424(3) 0.7325(4) 0.30597(19) 0.0332(8) Uani 1 1 d .
O3 O 1.0250(3) 0.8576(5) 0.42232(19) 0.0410(10) Uani 1 1 d .
O4 O 1.6575(3) 0.8158(5) 0.4652(3) 0.0540(12) Uani 1 1 d .
O5 O 1.6413(3) 1.0294(4) 0.4117(2) 0.0451(10) Uani 1 1 d .
H5A H 1.7154 1.0251 0.4238 0.068 Uiso 1 1 d R
O6 O 0.9511(3) 0.7683(4) 0.1404(2) 0.0351(9) Uani 1 1 d .
H6C H 0.8812 0.7529 0.1172 0.042 Uiso 1 1 d R
H6B H 0.9699 0.7100 0.1757 0.053 Uiso 1 1 d R
O7 O 0.9006(4) 1.0399(4) 0.0546(2) 0.0429(10) Uani 1 1 d .
H7A H 0.9596 1.0532 0.0367 0.064 Uiso 1 1 d R
H7B H 0.8626 0.9681 0.0344 0.064 Uiso 1 1 d R
O1W O 0.8817(3) 0.7194(4) 0.4896(2) 0.0403(9) Uani 1 1 d .
H1WB H 0.8197 0.7536 0.4985 0.060 Uiso 1 1 d R
O2W O 0.8613(3) 0.0694(4) 0.4403(2) 0.0383(9) Uani 1 1 d .
H2WA H 0.8901 0.0779 0.4859 0.057 Uiso 1 1 d R
H2WC H 0.8961 0.0028 0.4234 0.057 Uiso 1 1 d R
N1 N 1.1585(4) 1.0045(5) 0.1686(2) 0.0326(9) Uani 1 1 d .
N2 N 0.7653(4) 0.9746(5) 0.1844(2) 0.0343(11) Uani 1 1 d .
C1 C 1.2243(4) 0.8856(5) 0.3788(2) 0.0246(10) Uani 1 1 d .
C2 C 1.2939(5) 0.7772(6) 0.4167(3) 0.0359(12) Uani 1 1 d .
H2A H 1.2739 0.6923 0.3882 0.043 Uiso 1 1 d R
C3 C 1.4135(5) 0.7875(6) 0.4343(3) 0.0365(12) Uani 1 1 d .
H3A H 1.4429 0.7074 0.4125 0.044 Uiso 1 1 d R
C4 C 1.4686(4) 0.9074(5) 0.4146(3) 0.0292(11) Uani 1 1 d .
C5 C 1.4007(5) 1.0194(6) 0.3803(3) 0.0382(13) Uani 1 1 d .
H5B H 1.4248 1.0379 0.3359 0.046 Uiso 1 1 d R
C6 C 1.2796(4) 1.0063(6) 0.3612(3) 0.0348(12) Uani 1 1 d .
H6A H 1.2497 1.0849 0.3837 0.042 Uiso 1 1 d R
C7 C 1.5982(5) 0.9124(6) 0.4329(3) 0.0339(12) Uani 1 1 d .
C8 C 1.2079(5) 0.8892(6) 0.1474(3) 0.0361(12) Uani 1 1 d .
H8A H 1.1645 0.8683 0.0988 0.043 Uiso 1 1 d R
C9 C 1.3247(4) 0.8827(6) 0.1463(3) 0.0366(13) Uani 1 1 d .
H9A H 1.3288 0.8644 0.0968 0.044 Uiso 1 1 d R
C10 C 1.3965(4) 0.9996(6) 0.1697(3) 0.0314(11) Uani 1 1 d .
C11 C 1.3444(4) 1.1211(6) 0.1913(3) 0.0357(12) Uani 1 1 d .
H11A H 1.3575 1.1973 0.1602 0.043 Uiso 1 1 d R
C12 C 1.2260(4) 1.1195(6) 0.1881(3) 0.0354(12) Uani 1 1 d .
H12A H 1.2189 1.1437 0.2364 0.042 Uiso 1 1 d R
C13 C 0.6879(5) 0.9105(6) 0.1304(3) 0.0369(13) Uani 1 1 d .
H13A H 0.7087 0.8116 0.1334 0.044 Uiso 1 1 d R
C14 C 0.5688(5) 0.9160(6) 0.1232(3) 0.0365(13) Uani 1 1 d .
H14A H 0.5413 0.8200 0.1237 0.044 Uiso 1 1 d R
C15 C 0.5238(4) 0.9922(6) 0.1742(3) 0.0319(11) Uani 1 1 d .
C16 C 0.6044(5) 1.0604(7) 0.2301(3) 0.0451(15) Uani 1 1 d .
H16A H 0.5925 1.0239 0.2754 0.054 Uiso 1 1 d R
C17 C 0.7226(5) 1.0461(7) 0.2338(3) 0.0434(14) Uani 1 1 d .
H17A H 0.7509 1.1417 0.2328 0.052 Uiso 1 1 d R
H1WC H 0.9250 0.7829 0.4595 0.052 Uiso 1 1 d R
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
O2 Cd1 O1 86.09(12) 2_755 .
O2 Cd1 O6 162.99(13) 2_755 .
O1 Cd1 O6 110.80(12) . .
O2 Cd1 N2 91.72(14) 2_755 .
O1 Cd1 N2 92.52(14) . .
O6 Cd1 N2 85.77(14) . .
O2 Cd1 N1 92.20(14) 2_755 .
O1 Cd1 N1 95.27(14) . .
O6 Cd1 N1 88.28(14) . .
N2 Cd1 N1 171.50(15) . .
O2 Cd1 O7 84.31(13) 2_755 .
O1 Cd1 O7 170.23(12) . .
O6 Cd1 O7 78.74(13) . .
N2 Cd1 O7 85.96(15) . .
N1 Cd1 O7 86.93(15) . .
O2 P1 O3 113.7(2) . .
O2 P1 O1 111.10(19) . .
O3 P1 O1 111.3(2) . .
P1 O1 Cd1 123.03(19) . .
P1 O2 Cd1 142.2(2) . 2_745
C7 O5 H5A 108.9 . .
Cd1 O6 H6C 109.1 . .
Cd1 O6 H6B 109.4 . .
H6C O6 H6B 109.6 . .
Cd1 O7 H7A 109.4 . .
Cd1 O7 H7B 109.3 . .
H7A O7 H7B 109.5 . .
H1WB O1W H1WC 116.5 . .
H2WA O2W H2WC 109.5 . .
C8 N1 C12 117.6(4) . .
C8 N1 Cd1 121.0(3) . .
C12 N1 Cd1 121.0(3) . .
C17 N2 C13 117.0(5) . .
C17 N2 Cd1 119.1(3) . .
C13 N2 Cd1 123.2(3) . .
C6 C1 C2 117.9(5) . .
C3 C2 C1 121.3(5) . .
C3 C2 H2A 107.3 . .
C1 C2 H2A 106.4 . .
C2 C3 C4 120.5(5) . .
C2 C3 H3A 107.1 . .
C4 C3 H3A 106.5 . .
C5 C4 C3 119.0(5) . .
C5 C4 C7 122.2(5) . .
C3 C4 C7 118.7(5) . .
C4 C5 C6 119.8(5) . .
C4 C5 H5B 106.7 . .
C6 C5 H5B 106.5 . .
C1 C6 C5 121.4(5) . .
C1 C6 H6A 106.4 . .
C5 C6 H6A 106.0 . .
O4 C7 O5 124.0(5) . .
O4 C7 C4 122.0(5) . .
O5 C7 C4 113.9(5) . .
N1 C8 C9 123.0(5) . .
N1 C8 H8A 106.3 . .
C9 C8 H8A 106.6 . .
C8 C9 C10 119.5(5) . .
C8 C9 H9A 107.3 . .
C10 C9 H9A 106.6 . .
C9 C10 C11 117.5(5) . .
C9 C10 C15 120.7(5) . 1_655
C11 C10 C15 121.8(5) . 1_655
C12 C11 C10 118.9(5) . .
C12 C11 H11A 106.6 . .
C10 C11 H11A 106.7 . .
N1 C12 C11 123.3(5) . .
N1 C12 H12A 105.8 . .
C11 C12 H12A 105.3 . .
N2 C13 C14 123.7(5) . .
N2 C13 H13A 105.7 . .
C14 C13 H13A 106.4 . .
C13 C14 C15 119.4(5) . .
C13 C14 H14A 107.6 . .
C15 C14 H14A 107.0 . .
C14 C15 C16 116.9(5) . .
C14 C15 C10 121.6(5) . 1_455
C16 C15 C10 121.4(5) . 1_455
C17 C16 C15 119.5(5) . .
C17 C16 H16A 105.9 . .
C15 C16 H16A 106.9 . .
N2 C17 C16 123.3(5) . .
N2 C17 H17A 105.5 . .
C16 C17 H17A 105.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.225(3) 2_755
Cd1 O1 2.227(3) .
Cd1 O6 2.302(3) .
Cd1 N2 2.364(4) .
Cd1 N1 2.367(4) .
Cd1 O7 2.435(4) .
P1 O2 1.503(4) .
P1 O3 1.526(4) .
P1 O1 1.529(3) .
O2 Cd1 2.225(3) 2_745
O4 C7 1.218(7) .
O5 C7 1.312(7) .
O5 H5A 0.8501 .
O6 H6C 0.8500 .
O6 H6B 0.8500 .
O7 H7A 0.8499 .
O7 H7B 0.8500 .
O1W H1WB 0.8499 .
O1W H1WC 1.0363 .
O2W H2WA 0.8501 .
O2W H2WC 0.8500 .
N1 C8 1.335(7) .
N1 C12 1.342(7) .
N2 C17 1.338(7) .
N2 C13 1.341(7) .
C1 C6 1.387(7) .
C1 C2 1.396(7) .
C2 C3 1.374(7) .
C2 H2A 0.9600 .
C3 C4 1.394(7) .
C3 H3A 0.9601 .
C4 C5 1.388(7) .
C4 C7 1.486(7) .
C5 C6 1.394(7) .
C5 H5B 0.9603 .
C6 H6A 0.9600 .
C8 C9 1.383(7) .
C8 H8A 0.9600 .
C9 C10 1.394(7) .
C9 H9A 0.9600 .
C10 C11 1.401(7) .
C10 C15 1.485(7) 1_655
C11 C12 1.382(7) .
C11 H11A 0.9601 .
C12 H12A 0.9599 .
C13 C14 1.379(7) .
C13 H13A 0.9601 .
C14 C15 1.398(7) .
C14 H14A 0.9600 .
C15 C16 1.398(8) .
C15 C10 1.485(7) 1_455
C16 C17 1.384(8) .
C16 H16A 0.9599 .
C17 H17A 0.9601 .
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
O5 H5A O2W 0.85 1.72 2.549(5) 162.6 1_665
O6 H6B O1 0.85 2.03 2.735(5) 139.4 2_745
O7 H7A O1W 0.85 2.57 3.334(6) 149.8 2_755
O7 H7B O1W 0.85 1.99 2.714(5) 142.6 4_575
O1W H1WB O4 0.85 1.96 2.728(5) 150.4 1_455
O2W H2WA O3 0.85 1.89 2.711(5) 163.4 3_766
O2W H2WC O3 0.85 2.05 2.847(6) 156.9 1_545
