#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:42:22 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/83/7238347.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_7238347
loop_
_publ_author_name
'Yang, Chen-I.'
'Song, Yu-Tang'
'Yeh, Yung-Jie'
'Liu, Yen-Hsiang'
'Tseng, Tien-Wen'
'Lu, Kuang-Lieh'
_publ_section_title
;
 A flexible tris-phosphonate for the design of copper and cobalt
 coordination polymers: unusual cage array topology and magnetic
 properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2678
_journal_paper_doi               10.1039/c0ce00439a
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H21 Cu2 O11 P3'
_chemical_formula_sum            'C12 H21 Cu2 O11 P3'
_chemical_formula_weight         561.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-12-08T16:41:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.218(2)
_cell_angle_beta                 101.701(2)
_cell_angle_gamma                111.775(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8381(5)
_cell_length_b                   9.0763(5)
_cell_length_c                   12.3127(8)
_cell_measurement_reflns_used    2485
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_cell_volume                     883.03(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5810
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.740
_exptl_absorpt_correction_T_max  0.8962
_exptl_absorpt_correction_T_min  0.7462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+1.5347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                2602
_reflns_number_total             3085
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0ce00439a.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7238347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.6661(5) 0.4513(5) 0.2721(3) 0.0144(8) Uani 1 1 d .
H1A H 0.672 0.5408 0.3247 0.017 Uiso 1 1 calc R
H1B H 0.5774 0.3546 0.2812 0.017 Uiso 1 1 calc R
C2 C 0.8321(4) 0.4323(5) 0.3036(3) 0.0123(8) Uani 1 1 d .
C3 C 0.8354(5) 0.2805(5) 0.2809(3) 0.0140(8) Uani 1 1 d .
C5 C 0.6750(5) 0.1332(5) 0.2271(4) 0.0218(9) Uani 1 1 d .
H5A H 0.7007 0.0552 0.1851 0.026 Uiso 1 1 calc R
H5B H 0.5977 0.1638 0.1773 0.026 Uiso 1 1 calc R
H5C H 0.6247 0.087 0.2849 0.026 Uiso 1 1 calc R
C6 C 0.9892(5) 0.2636(4) 0.3122(3) 0.0127(8) Uani 1 1 d .
C7 C 0.9956(5) 0.0986(5) 0.2948(3) 0.0164(8) Uani 1 1 d .
H7A H 0.889 0.0182 0.2993 0.02 Uiso 1 1 calc R
H7B H 1.083 0.0962 0.3558 0.02 Uiso 1 1 calc R
C8 C 1.1382(5) 0.3986(5) 0.3624(3) 0.0137(8) Uani 1 1 d .
C9 C 1.3047(5) 0.3823(5) 0.3907(3) 0.0210(9) Uani 1 1 d .
H9A H 1.2961 0.2868 0.3448 0.025 Uiso 1 1 calc R
H9B H 1.3335 0.3746 0.4689 0.025 Uiso 1 1 calc R
H9C H 1.3906 0.475 0.3766 0.025 Uiso 1 1 calc R
C10 C 1.1322(5) 0.5494(5) 0.3892(3) 0.0139(8) Uani 1 1 d .
C11 C 1.2932(5) 0.6896(5) 0.4533(3) 0.0163(8) Uani 1 1 d .
H11A H 1.3649 0.6475 0.4992 0.02 Uiso 1 1 calc R
H11B H 1.2651 0.7576 0.5042 0.02 Uiso 1 1 calc R
C12 C 0.9798(5) 0.5675(5) 0.3589(3) 0.0141(8) Uani 1 1 d .
C13 C 0.9704(5) 0.7288(5) 0.3878(3) 0.0200(9) Uani 1 1 d .
H13A H 1.0818 0.8095 0.4215 0.024 Uiso 1 1 calc R
H13B H 0.9017 0.7217 0.4399 0.024 Uiso 1 1 calc R
H13C H 0.9219 0.7576 0.3203 0.024 Uiso 1 1 calc R
Cu1 Cu 0.36936(6) 0.65715(6) 0.10302(4) 0.01538(14) Uani 1 1 d .
Cu2 Cu 0.75725(6) 0.74193(6) -0.00992(4) 0.01633(14) Uani 1 1 d .
P1 P 0.60867(12) 0.48588(12) 0.13116(8) 0.0122(2) Uani 1 1 d .
P2 P 1.03598(12) 0.04387(12) 0.16233(8) 0.0152(2) Uani 1 1 d .
P3 P 1.41249(12) 0.81403(12) 0.36826(8) 0.0147(2) Uani 1 1 d .
O1 O 0.4203(3) 0.4619(3) 0.1104(2) 0.0138(6) Uani 1 1 d .
O2 O 0.7154(3) 0.6567(3) 0.1231(2) 0.0237(7) Uani 1 1 d .
O3 O 0.6218(4) 0.3559(4) 0.0515(2) 0.0268(7) Uani 1 1 d .
O4 O 0.8728(3) -0.0393(3) 0.0731(2) 0.0205(6) Uani 1 1 d .
O5 O 1.1172(4) -0.0820(4) 0.1816(2) 0.0277(7) Uani 1 1 d .
H5D H 1.1948 -0.0598 0.242 0.033 Uiso 1 1 d R
O6 O 1.1587(4) 0.1948(3) 0.1365(2) 0.0308(8) Uani 1 1 d .
O7 O 1.4085(4) 0.7146(3) 0.2633(2) 0.0256(7) Uani 1 1 d .
O8 O 1.6009(3) 0.8881(3) 0.4413(2) 0.0229(7) Uani 1 1 d .
H8A H 1.6209 0.9285 0.5089 0.028 Uiso 1 1 d R
O9 O 1.3518(3) 0.9485(3) 0.3521(2) 0.0211(6) Uani 1 1 d .
O10 O 0.3163(4) 0.8454(4) 0.0701(3) 0.0340(8) Uani 1 1 d .
O11 O 0.0944(4) 0.4767(5) 0.0946(3) 0.0509(10) Uani 1 1 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.006 '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
C2 C1 P1 115.1(3) . .
C2 C1 H1A 108.5 . .
P1 C1 H1A 108.5 . .
C2 C1 H1B 108.5 . .
P1 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C3 C2 C12 120.8(3) . .
C3 C2 C1 119.8(3) . .
C12 C2 C1 119.4(3) . .
C2 C3 C6 119.3(3) . .
C2 C3 C5 120.9(3) . .
C6 C3 C5 119.7(3) . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C8 C6 C3 120.3(3) . .
C8 C6 C7 119.0(3) . .
C3 C6 C7 120.7(3) . .
C6 C7 P2 114.2(3) . .
C6 C7 H7A 108.7 . .
P2 C7 H7A 108.7 . .
C6 C7 H7B 108.7 . .
P2 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C6 C8 C10 119.7(3) . .
C6 C8 C9 120.4(3) . .
C10 C8 C9 119.8(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C10 C8 120.3(3) . .
C12 C10 C11 121.3(3) . .
C8 C10 C11 118.4(3) . .
C10 C11 P3 115.8(3) . .
C10 C11 H11A 108.3 . .
P3 C11 H11A 108.3 . .
C10 C11 H11B 108.3 . .
P3 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
C10 C12 C2 119.3(3) . .
C10 C12 C13 121.1(3) . .
C2 C12 C13 119.6(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O3 Cu1 O7 166.52(14) 2_665 1_455
O3 Cu1 O10 81.26(12) 2_665 .
O7 Cu1 O10 94.07(13) 1_455 .
O3 Cu1 O1 89.83(11) 2_665 .
O7 Cu1 O1 94.84(12) 1_455 .
O10 Cu1 O1 171.04(12) . .
O3 Cu1 O11 103.87(14) 2_665 .
O7 Cu1 O11 89.24(14) 1_455 .
O10 Cu1 O11 97.57(14) . .
O1 Cu1 O11 83.53(12) . .
O6 Cu2 O2 165.56(14) 2_765 .
O6 Cu2 O4 90.95(12) 2_765 1_565
O2 Cu2 O4 92.50(12) . 1_565
O6 Cu2 O1 89.45(11) 2_765 2_665
O2 Cu2 O1 91.49(11) . 2_665
O4 Cu2 O1 162.24(11) 1_565 2_665
O2 P1 O3 114.67(17) . .
O2 P1 O1 109.81(16) . .
O3 P1 O1 109.14(16) . .
O2 P1 C1 110.08(17) . .
O3 P1 C1 107.50(17) . .
O1 P1 C1 105.19(16) . .
O4 P2 O6 114.75(17) . .
O4 P2 O5 107.60(16) . .
O6 P2 O5 110.68(18) . .
O4 P2 C7 110.04(17) . .
O6 P2 C7 107.45(17) . .
O5 P2 C7 105.99(17) . .
O7 P3 O9 116.31(17) . .
O7 P3 O8 106.44(16) . .
O9 P3 O8 109.37(16) . .
O7 P3 C11 111.29(18) . .
O9 P3 C11 107.68(17) . .
O8 P3 C11 105.17(17) . .
P1 O1 Cu1 117.45(15) . .
P1 O1 Cu2 118.44(14) . 2_665
Cu1 O1 Cu2 115.04(12) . 2_665
P1 O2 Cu2 128.05(17) . .
P1 O3 Cu1 130.83(18) . 2_665
P2 O4 Cu2 132.24(18) . 1_545
P2 O5 H5D 117 . .
P2 O6 Cu2 136.49(18) . 2_765
P3 O7 Cu1 154.2(2) . 1_655
P3 O8 H8A 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.518(5) .
C1 P1 1.796(4) .
C1 H1A 0.97 .
C1 H1B 0.97 .
C2 C3 1.393(5) .
C2 C12 1.404(5) .
C3 C6 1.405(5) .
C3 C5 1.513(5) .
C5 H5A 0.96 .
C5 H5B 0.96 .
C5 H5C 0.96 .
C6 C8 1.397(5) .
C6 C7 1.518(5) .
C7 P2 1.804(4) .
C7 H7A 0.97 .
C7 H7B 0.97 .
C8 C10 1.401(5) .
C8 C9 1.507(5) .
C9 H9A 0.96 .
C9 H9B 0.96 .
C9 H9C 0.96 .
C10 C12 1.398(5) .
C10 C11 1.512(5) .
C11 P3 1.807(4) .
C11 H11A 0.97 .
C11 H11B 0.97 .
C12 C13 1.511(5) .
C13 H13A 0.96 .
C13 H13B 0.96 .
C13 H13C 0.96 .
Cu1 O3 1.914(3) 2_665
Cu1 O7 1.921(3) 1_455
Cu1 O10 1.987(3) .
Cu1 O1 1.989(3) .
Cu1 O11 2.348(3) .
Cu2 O6 1.904(3) 2_765
Cu2 O2 1.918(3) .
Cu2 O4 1.932(3) 1_565
Cu2 O1 2.014(2) 2_665
P1 O2 1.511(3) .
P1 O3 1.518(3) .
P1 O1 1.560(3) .
P2 O4 1.502(3) .
P2 O6 1.507(3) .
P2 O5 1.570(3) .
P3 O7 1.494(3) .
P3 O9 1.518(3) .
P3 O8 1.577(3) .
O1 Cu2 2.014(2) 2_665
O3 Cu1 1.914(3) 2_665
O4 Cu2 1.932(3) 1_545
O5 H5D 0.8519 .
O6 Cu2 1.904(3) 2_765
O7 Cu1 1.921(3) 1_655
O8 H8A 0.8339 .
