#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519504.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_1519504
loop_
_publ_author_name
'Bell, Norman A.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C29H39CdCl2O10P
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              881
_journal_year                    2002
_chemical_formula_sum            'C29 H39 Cd Cl2 O10 P'
_chemical_formula_weight         761.87
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.850(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.117(5)
_cell_length_b                   11.9924(17)
_cell_length_c                   18.103(3)
_cell_measurement_reflns_used    4562
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     6739.7(18)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.773
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_sigmaI/netI    0.1685
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14082
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0850
_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)+(0.1154P)²+31.3993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2518
_reflns_number_gt                2453
_reflns_number_total             4612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-881.cif
_cod_data_source_block           s93
_cod_depositor_comments
;
Citation :
Bell, Norman A. and Horton, Peter N. and Hursthouse, Michael B. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/881)

More at:
http://ecrystals.chem.soton.ac.uk/881/
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519504
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 0.77137(3) 0.14527(8) 0.07858(5) 0.0398(4) Uani 1 1 d . . .
P1 P 0.84492(10) 0.0748(3) 0.15024(18) 0.0362(9) Uani 1 1 d . . .
Cl2 Cl 0.73328(11) 0.3340(3) 0.06410(18) 0.0470(9) Uani 1 1 d . . .
Cl1 Cl 0.72008(10) 0.0114(3) 0.1075(2) 0.0609(11) Uani 1 1 d . . .
O13 O 0.8563(3) 0.2844(7) 0.0963(5) 0.045(2) Uani 1 1 d . . .
O1 O 0.8184(3) -0.0647(7) 0.0292(4) 0.043(2) Uani 1 1 d . . .
O11 O 0.9160(3) -0.0729(8) 0.1091(5) 0.054(3) Uani 1 1 d . . .
O22 O 0.9175(3) 0.3309(7) 0.4355(5) 0.047(2) Uani 1 1 d . . .
O3 O 0.8580(3) -0.0794(7) 0.2926(4) 0.047(2) Uani 1 1 d . . .
O2 O 0.8108(3) -0.4139(7) 0.1459(5) 0.051(2) Uani 1 1 d . . .
O21 O 0.7971(3) 0.2307(7) 0.2235(4) 0.040(2) Uani 1 1 d . . .
O23 O 0.9291(2) 0.0480(7) 0.2597(5) 0.043(2) Uani 1 1 d . . .
O12 O 0.9745(3) 0.2142(8) -0.0127(5) 0.057(3) Uani 1 1 d . . .
C6 C 0.8449(4) -0.1349(10) 0.2265(7) 0.040(3) Uani 1 1 d . . .
C11 C 0.8859(3) 0.1084(10) 0.1015(7) 0.034(3) Uani 1 1 d . . .
C5 C 0.8367(4) -0.2498(10) 0.2239(7) 0.038(3) Uani 1 1 d . . .
H5 H 0.8427 -0.2918 0.2699 0.045 Uiso 1 1 calc R . .
C2 C 0.8236(4) -0.1343(10) 0.0909(7) 0.036(3) Uani 1 1 d . . .
C25 C 0.9228(4) 0.1876(11) 0.3502(7) 0.037(3) Uani 1 1 d . . .
H25 H 0.9512 0.1738 0.3804 0.044 Uiso 1 1 calc R . .
C29 C 0.9659(4) 0.0002(12) 0.3122(8) 0.061(4) Uani 1 1 d . . .
H29A H 0.9886 0.0568 0.3270 0.091 Uiso 1 1 calc R . .
H29B H 0.9767 -0.0626 0.2877 0.091 Uiso 1 1 calc R . .
H29C H 0.9578 -0.0262 0.3577 0.091 Uiso 1 1 calc R . .
C3 C 0.8149(4) -0.2445(10) 0.0872(7) 0.040(3) Uani 1 1 d . . .
H3 H 0.8056 -0.2814 0.0393 0.048 Uiso 1 1 calc R . .
C1 C 0.8392(4) -0.0765(9) 0.1603(7) 0.034(3) Uani 1 1 d . . .
C24 C 0.8977(4) 0.2699(10) 0.3724(7) 0.041(3) Uani 1 1 d . . .
C4 C 0.8201(4) -0.3021(11) 0.1550(7) 0.039(3) Uani 1 1 d . . .
C9 C 0.8670(4) -0.1383(11) 0.3623(7) 0.053(4) Uani 1 1 d . . .
H9A H 0.8407 -0.1749 0.3679 0.080 Uiso 1 1 calc R . .
H9B H 0.8774 -0.0863 0.4048 0.080 Uiso 1 1 calc R . .
H9C H 0.8891 -0.1948 0.3626 0.080 Uiso 1 1 calc R . .
C23 C 0.8542(4) 0.2850(11) 0.3328(7) 0.047(4) Uani 1 1 d . . .
H23 H 0.8363 0.3375 0.3493 0.056 Uiso 1 1 calc R . .
C22 C 0.8385(4) 0.2184(10) 0.2679(7) 0.038(3) Uani 1 1 d . . .
C13 C 0.9445(4) 0.0732(12) 0.0427(7) 0.046(4) Uani 1 1 d . . .
H13 H 0.9636 0.0230 0.0276 0.055 Uiso 1 1 calc R . .
C27 C 0.7647(4) 0.2649(11) 0.2612(7) 0.048(4) Uani 1 1 d . . .
H27A H 0.7680 0.2219 0.3084 0.072 Uiso 1 1 calc R . .
H27B H 0.7360 0.2515 0.2274 0.072 Uiso 1 1 calc R . .
H27C H 0.7681 0.3445 0.2735 0.072 Uiso 1 1 calc R . .
C14 C 0.9442(4) 0.1843(13) 0.0251(7) 0.046(4) Uani 1 1 d . . .
C21 C 0.8652(4) 0.1418(10) 0.2416(7) 0.038(3) Uani 1 1 d . . .
C19 C 0.8480(4) 0.3914(11) 0.0592(8) 0.057(4) Uani 1 1 d . . .
H19A H 0.8692 0.4457 0.0867 0.085 Uiso 1 1 calc R . .
H19B H 0.8190 0.4162 0.0592 0.085 Uiso 1 1 calc R . .
H19C H 0.8503 0.3849 0.0064 0.085 Uiso 1 1 calc R . .
C16 C 0.8867(4) 0.2186(11) 0.0784(7) 0.039(3) Uani 1 1 d . . .
C18 C 0.9779(4) 0.3282(13) -0.0299(8) 0.061(4) Uani 1 1 d . . .
H18A H 0.9523 0.3511 -0.0693 0.092 Uiso 1 1 calc R . .
H18B H 1.0036 0.3399 -0.0486 0.092 Uiso 1 1 calc R . .
H18C H 0.9802 0.3729 0.0163 0.092 Uiso 1 1 calc R . .
C15 C 0.9157(4) 0.2584(12) 0.0401(7) 0.048(4) Uani 1 1 d . . .
H15 H 0.9157 0.3343 0.0250 0.058 Uiso 1 1 calc R . .
C26 C 0.9070(4) 0.1278(9) 0.2865(7) 0.034(3) Uani 1 1 d . . .
C12 C 0.9159(4) 0.0366(12) 0.0829(7) 0.046(4) Uani 1 1 d . . .
C28 C 0.8913(4) 0.4129(11) 0.4612(7) 0.055(4) Uani 1 1 d . . .
H28A H 0.8793 0.4651 0.4196 0.082 Uiso 1 1 calc R . .
H28B H 0.9091 0.4539 0.5049 0.082 Uiso 1 1 calc R . .
H28C H 0.8678 0.3753 0.4767 0.082 Uiso 1 1 calc R . .
C17 C 0.9348(5) -0.1551(12) 0.0723(9) 0.067(5) Uani 1 1 d . . .
H17A H 0.9230 -0.1490 0.0168 0.101 Uiso 1 1 calc R . .
H17B H 0.9283 -0.2291 0.0894 0.101 Uiso 1 1 calc R . .
H17C H 0.9660 -0.1444 0.0850 0.101 Uiso 1 1 calc R . .
C7 C 0.8028(4) -0.1150(11) -0.0457(7) 0.052(4) Uani 1 1 d . . .
H7A H 0.8221 -0.1757 -0.0516 0.079 Uiso 1 1 calc R . .
H7B H 0.8019 -0.0586 -0.0852 0.079 Uiso 1 1 calc R . .
H7C H 0.7737 -0.1448 -0.0508 0.079 Uiso 1 1 calc R . .
C8 C 0.8117(5) -0.4798(13) 0.2123(8) 0.083(6) Uani 1 1 d . . .
H8A H 0.8410 -0.4807 0.2456 0.125 Uiso 1 1 calc R . .
H8B H 0.8027 -0.5561 0.1967 0.125 Uiso 1 1 calc R . .
H8C H 0.7920 -0.4476 0.2399 0.125 Uiso 1 1 calc R . .
O1E O 0.9665(5) -0.4923(13) 0.1495(9) 0.048(4) Uiso 0.50 1 d PD A 1
C11E C 0.9881(9) -0.6760(18) 0.2151(15) 0.069(9) Uiso 0.50 1 d PD . 1
C12E C 0.9605(8) -0.5746(19) 0.1991(15) 0.073(9) Uiso 0.50 1 d PD A 1
O2E O 0.9289(7) -0.5050(19) 0.2423(13) 0.103(8) Uiso 0.50 1 d PD B 2
C21E C 0.9635(12) -0.323(2) 0.242(2) 0.104(12) Uiso 0.50 1 d PD B 2
C22E C 0.9496(10) -0.432(2) 0.2015(14) 0.088(11) Uiso 0.50 1 d PD B 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'
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'
Cl Cl 0.1484 0.1585 '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
Cl1 Cd1 P1 105.17(11) . .
Cl1 Cd1 Cl2 105.78(13) . .
P1 Cd1 Cl2 135.07(11) . .
Cl1 Cd1 Cl2 114.25(11) . 7_655
P1 Cd1 Cl2 110.79(11) . 7_655
Cl2 Cd1 Cl2 84.71(11) . 7_655
C21 P1 C11 102.2(6) . .
C21 P1 C1 111.8(5) . .
C11 P1 C1 111.8(6) . .
C21 P1 Cd1 113.0(4) . .
C11 P1 Cd1 112.1(4) . .
C1 P1 Cd1 106.1(4) . .
Cd1 Cl2 Cd1 95.29(11) . 7_655
C16 O13 C19 117.7(10) . .
C2 O1 C7 116.7(9) . .
C12 O11 C17 117.5(11) . .
C24 O22 C28 116.7(9) . .
C6 O3 C9 119.7(10) . .
C4 O2 C8 118.8(10) . .
C22 O21 C27 117.4(9) . .
C26 O23 C29 117.7(9) . .
C14 O12 C18 117.8(11) . .
O3 C6 C1 118.1(11) . .
O3 C6 C5 122.2(11) . .
C1 C6 C5 119.7(11) . .
C16 C11 C12 116.6(12) . .
C16 C11 P1 115.5(9) . .
C12 C11 P1 127.9(10) . .
C4 C5 C6 120.4(11) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C3 C2 O1 125.1(11) . .
C3 C2 C1 123.3(11) . .
O1 C2 C1 111.5(10) . .
C26 C25 C24 120.4(11) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
O23 C29 H29A 109.5 . .
O23 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O23 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C2 C3 C4 118.0(12) . .
C2 C3 H3 121.0 . .
C4 C3 H3 121.0 . .
C6 C1 C2 117.9(11) . .
C6 C1 P1 127.0(9) . .
C2 C1 P1 114.8(9) . .
O22 C24 C25 116.1(11) . .
O22 C24 C23 122.9(12) . .
C25 C24 C23 120.9(11) . .
O2 C4 C5 125.1(11) . .
O2 C4 C3 114.2(11) . .
C5 C4 C3 120.5(12) . .
O3 C9 H9A 109.5 . .
O3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C22 C23 C24 116.6(12) . .
C22 C23 H23 121.7 . .
C24 C23 H23 121.7 . .
O21 C22 C23 121.0(11) . .
O21 C22 C21 116.7(10) . .
C23 C22 C21 122.2(11) . .
C14 C13 C12 117.7(13) . .
C14 C13 H13 121.1 . .
C12 C13 H13 121.1 . .
O21 C27 H27A 109.5 . .
O21 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O21 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C15 C14 C13 124.0(14) . .
C15 C14 O12 122.0(14) . .
C13 C14 O12 113.9(13) . .
C26 C21 C22 117.2(11) . .
C26 C21 P1 123.3(10) . .
C22 C21 P1 119.3(9) . .
O13 C19 H19A 109.5 . .
O13 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O13 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O13 C16 C15 122.6(12) . .
O13 C16 C11 114.3(12) . .
C15 C16 C11 123.1(13) . .
O12 C18 H18A 109.5 . .
O12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C15 C16 116.9(13) . .
C14 C15 H15 121.6 . .
C16 C15 H15 121.6 . .
C25 C26 O23 124.6(11) . .
C25 C26 C21 122.2(12) . .
O23 C26 C21 113.2(10) . .
C13 C12 O11 122.2(13) . .
C13 C12 C11 121.6(13) . .
O11 C12 C11 116.2(13) . .
O22 C28 H28A 109.5 . .
O22 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O22 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O11 C17 H17A 109.5 . .
O11 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O11 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O1 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O2 C8 H8A 109.5 . .
O2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11E C11E C12E 111(2) 2_755 .
O1E C12E C11E 122.3(16) . .
O2E C22E C21E 113.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl1 2.451(4) .
Cd1 P1 2.531(3) .
Cd1 Cl2 2.554(3) .
Cd1 Cl2 2.561(3) 7_655
P1 C21 1.803(12) .
P1 C11 1.808(13) .
P1 C1 1.837(12) .
Cl2 Cd1 2.561(3) 7_655
O13 C16 1.356(14) .
O13 C19 1.440(14) .
O1 C2 1.369(13) .
O1 C7 1.451(13) .
O11 C12 1.396(15) .
O11 C17 1.409(15) .
O22 C24 1.368(13) .
O22 C28 1.447(14) .
O3 C6 1.340(14) .
O3 C9 1.409(14) .
O2 C4 1.375(14) .
O2 C8 1.431(15) .
O21 C22 1.374(12) .
O21 C27 1.445(13) .
O23 C26 1.354(13) .
O23 C29 1.432(13) .
O12 C14 1.375(15) .
O12 C18 1.413(15) .
C6 C1 1.361(16) .
C6 C5 1.400(16) .
C11 C16 1.389(17) .
C11 C12 1.396(17) .
C5 C4 1.376(16) .
C5 H5 0.9500 .
C2 C3 1.349(15) .
C2 C1 1.409(15) .
C25 C26 1.342(15) .
C25 C24 1.396(16) .
C25 H25 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C3 C4 1.381(16) .
C3 H3 0.9500 .
C24 C23 1.411(15) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C23 C22 1.403(16) .
C23 H23 0.9500 .
C22 C21 1.418(17) .
C13 C14 1.369(19) .
C13 C12 1.381(17) .
C13 H13 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C14 C15 1.350(18) .
C21 C26 1.391(15) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C16 C15 1.381(17) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C15 H15 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O1E C12E 1.381(10) .
C11E C11E 1.30(5) 2_755
C11E C12E 1.490(10) .
O2E C22E 1.419(10) .
C21E C22E 1.501(10) .
