#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208233.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_7208233
loop_
_publ_author_name
'Li, Chao'
'Jiao, Cheng-Qi'
'Sun, Zhen-Gang'
'Chen, Kai'
'Wang, Cheng-Lin'
'Zhu, Yan-Yu'
'Zhu, Jiang'
'Zhao, Yan'
'Zheng, Ming-Jing'
'Sun, Shou-Hui'
'Chu, Wei'
'Tian, Hui'
_publ_section_title
;
 Synthesis, structures and surface photovoltage properties of four novel
 metal phosphonates with a 3D supramolecular structure
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5479
_journal_paper_doi               10.1039/c2ce25249j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C8 H11 Co1.5 N O10 P2'
_chemical_formula_weight         431.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                100.295(3)
_cell_angle_beta                 109.135(2)
_cell_angle_gamma                110.215(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9878(13)
_cell_length_b                   8.9936(13)
_cell_length_c                   9.906(2)
_cell_measurement_reflns_used    1121
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.30
_cell_volume                     670.28(19)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3806
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_correction_T_min  0.8506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             433
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+0.4884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2170
_reflns_number_total             2718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25249j.txt
_cod_data_source_block           szg172
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        670.2(2)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C8 H11 Co1.50 N O10 P2'
_cod_database_code               7208233
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
Co1 Co 1.25683(7) 1.23820(7) 0.52282(6) 0.01987(16) Uani 1 1 d .
Co2 Co 1.0000 1.0000 0.0000 0.01757(19) Uani 1 2 d S
P1 P 1.27577(12) 0.96318(13) 0.30286(10) 0.0167(2) Uani 1 1 d .
P2 P 0.91194(12) 0.89285(12) 0.26377(10) 0.0149(2) Uani 1 1 d .
O1 O 1.3931(3) 0.8733(4) 0.2886(3) 0.0246(6) Uani 1 1 d .
H1A H 1.4639 0.8872 0.3766 0.037 Uiso 1 1 d R
O2 O 1.2257(3) 1.0194(4) 0.1686(3) 0.0240(6) Uani 1 1 d .
O3 O 1.3717(3) 1.1023(3) 0.4566(3) 0.0214(6) Uani 1 1 d .
O4 O 1.0036(3) 1.0722(3) 0.3748(3) 0.0200(6) Uani 1 1 d .
O5 O 0.7567(3) 0.7816(3) 0.2878(3) 0.0199(6) Uani 1 1 d .
O6 O 0.8498(3) 0.8823(3) 0.0995(3) 0.0209(6) Uani 1 1 d .
O7 O 1.1192(4) 0.7794(3) 0.4459(3) 0.0240(6) Uani 1 1 d .
H7A H 1.0788 0.8268 0.4972 0.036 Uiso 1 1 d R
O8 O 1.2726(4) 1.3948(4) 0.4000(3) 0.0278(7) Uani 1 1 d .
O9 O 1.4734(4) 1.5650(4) 0.3416(3) 0.0281(7) Uani 1 1 d .
O10 O 1.0156(4) 1.2320(4) 0.1205(3) 0.0299(7) Uani 1 1 d .
H10B H 0.9205 1.2142 0.1295 0.036 Uiso 1 1 d R
H10A H 1.1005 1.2731 0.2077 0.045 Uiso 1 1 d R
N1 N 0.5490(4) 0.3213(5) -0.0036(4) 0.0307(9) Uani 1 1 d .
H1B H 0.4557 0.2867 -0.0923 0.037 Uiso 1 1 d R
C1 C 1.0766(5) 0.8085(5) 0.3023(4) 0.0182(8) Uani 1 1 d .
C2 C 1.0168(5) 0.6402(5) 0.1807(4) 0.0221(9) Uani 1 1 d .
H2A H 1.1065 0.6030 0.2098 0.026 Uiso 1 1 d R
H2B H 1.0061 0.6593 0.0862 0.026 Uiso 1 1 d R
C3 C 0.8446(5) 0.5020(5) 0.1542(4) 0.0204(8) Uani 1 1 d .
C4 C 0.8283(5) 0.4254(5) 0.2620(5) 0.0261(9) Uani 1 1 d .
H4A H 0.9280 0.4608 0.3562 0.031 Uiso 1 1 d R
C5 C 0.6703(6) 0.2969(6) 0.2336(5) 0.0361(11) Uani 1 1 d .
H5B H 0.6589 0.2464 0.3093 0.043 Uiso 1 1 d R
C6 C 0.5300(6) 0.2467(6) 0.0975(5) 0.0367(11) Uani 1 1 d .
H6A H 0.4192 0.1579 0.0758 0.044 Uiso 1 1 d R
C7 C 0.6994(5) 0.4439(5) 0.0190(5) 0.0268(9) Uani 1 1 d .
H7B H 0.7064 0.4932 -0.0584 0.032 Uiso 1 1 d R
C8 C 1.4285(5) 1.4900(5) 0.4251(4) 0.0222(9) 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 0.0000 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'
Co Co 0.3494 0.9721 '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
O5 Co1 O3 110.90(11) 2_776 .
O5 Co1 O8 142.50(12) 2_776 .
O3 Co1 O8 102.54(12) . .
O5 Co1 O4 98.81(11) 2_776 .
O3 Co1 O4 96.67(11) . .
O8 Co1 O4 93.54(11) . .
O5 Co1 O9 88.06(11) 2_776 2_886
O3 Co1 O9 84.58(11) . 2_886
O8 Co1 O9 78.50(11) . 2_886
O4 Co1 O9 172.01(11) . 2_886
O6 Co2 O6 180.0 2_775 .
O6 Co2 O2 88.85(10) 2_775 .
O6 Co2 O2 91.15(10) . .
O6 Co2 O2 91.15(10) 2_775 2_775
O6 Co2 O2 88.85(10) . 2_775
O2 Co2 O2 180.0 . 2_775
O6 Co2 O10 91.87(11) 2_775 .
O6 Co2 O10 88.13(11) . .
O2 Co2 O10 94.60(11) . .
O2 Co2 O10 85.40(11) 2_775 .
O6 Co2 O10 88.13(11) 2_775 2_775
O6 Co2 O10 91.87(11) . 2_775
O2 Co2 O10 85.40(11) . 2_775
O2 Co2 O10 94.60(11) 2_775 2_775
O10 Co2 O10 180.000(1) . 2_775
O2 P1 O3 115.29(17) . .
O2 P1 O1 108.69(16) . .
O3 P1 O1 108.76(15) . .
O2 P1 C1 109.15(16) . .
O3 P1 C1 107.07(16) . .
O1 P1 C1 107.63(17) . .
O6 P2 O4 113.89(16) . .
O6 P2 O5 108.65(15) . .
O4 P2 O5 111.86(15) . .
O6 P2 C1 107.24(16) . .
O4 P2 C1 106.22(16) . .
O5 P2 C1 108.75(16) . .
P1 O1 H1A 109.2 . .
P1 O2 Co2 138.89(16) . .
P1 O3 Co1 120.81(15) . .
P2 O4 Co1 136.07(17) . .
P2 O5 Co1 128.86(15) . 2_776
P2 O6 Co2 126.33(15) . .
C1 O7 H7A 109.2 . .
C8 O8 Co1 114.1(3) . .
C8 O9 Co1 107.7(2) . 2_886
Co2 O10 H10B 109.4 . .
Co2 O10 H10A 109.3 . .
H10B O10 H10A 109.7 . .
C6 N1 C7 123.3(4) . .
C6 N1 H1B 118.3 . .
C7 N1 H1B 118.4 . .
O7 C1 C2 106.7(3) . .
O7 C1 P2 112.3(2) . .
C2 C1 P2 113.0(3) . .
O7 C1 P1 109.3(2) . .
C2 C1 P1 107.8(3) . .
P2 C1 P1 107.6(2) . .
C3 C2 C1 115.1(3) . .
C3 C2 H2A 109.2 . .
C1 C2 H2A 108.1 . .
C3 C2 H2B 108.0 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.2 . .
C4 C3 C7 117.6(4) . .
C4 C3 C2 121.6(4) . .
C7 C3 C2 120.7(4) . .
C3 C4 C5 120.5(4) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.9 . .
C6 C5 C4 119.0(4) . .
C6 C5 H5B 120.8 . .
C4 C5 H5B 120.2 . .
N1 C6 C5 119.4(4) . .
N1 C6 H6A 120.4 . .
C5 C6 H6A 120.2 . .
N1 C7 C3 120.2(4) . .
N1 C7 H7B 120.0 . .
C3 C7 H7B 119.8 . .
O9 C8 O8 126.4(4) . .
O9 C8 C8 118.5(4) . 2_886
O8 C8 C8 115.1(4) . 2_886
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.954(3) 2_776
Co1 O3 2.005(3) .
Co1 O8 2.018(3) .
Co1 O4 2.059(3) .
Co1 O9 2.206(3) 2_886
Co2 O6 2.043(3) 2_775
Co2 O6 2.043(3) .
Co2 O2 2.089(3) .
Co2 O2 2.089(3) 2_775
Co2 O10 2.144(3) .
Co2 O10 2.144(3) 2_775
P1 O2 1.495(3) .
P1 O3 1.530(3) .
P1 O1 1.559(3) .
P1 C1 1.846(4) .
P2 O6 1.511(3) .
P2 O4 1.531(3) .
P2 O5 1.531(3) .
P2 C1 1.850(4) .
O1 H1A 0.8502 .
O5 Co1 1.954(3) 2_776
O7 C1 1.444(4) .
O7 H7A 0.8493 .
O8 C8 1.274(5) .
O9 C8 1.238(5) .
O9 Co1 2.206(3) 2_886
O10 H10B 0.8518 .
O10 H10A 0.8511 .
N1 C6 1.325(6) .
N1 C7 1.333(5) .
N1 H1B 0.9007 .
C1 C2 1.547(5) .
C2 C3 1.515(5) .
C2 H2A 0.9557 .
C2 H2B 0.9611 .
C3 C4 1.390(6) .
C3 C7 1.380(5) .
C4 C5 1.385(6) .
C4 H4A 0.9607 .
C5 C6 1.373(6) .
C5 H5B 0.9597 .
C6 H6A 0.9612 .
C7 H7B 0.9596 .
C8 C8 1.543(8) 2_886
