#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208235.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_7208235
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 H9 Cu1.5 N O9 P2'
_chemical_formula_weight         420.41
_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                109.937(5)
_cell_angle_beta                 100.801(5)
_cell_angle_gamma                110.262(4)
_cell_formula_units_Z            2
_cell_length_a                   8.689(3)
_cell_length_b                   9.088(3)
_cell_length_c                   9.476(5)
_cell_measurement_reflns_used    528
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.44
_cell_volume                     619.0(4)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3481
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.907
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_correction_T_min  0.8136
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             419
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0568
_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)+(0.0576P)²+1.2166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                1735
_reflns_number_total             2500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25249j.txt
_cod_data_source_block           szg174
_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        619.1(4)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C8 H9 Cu1.50 N O9 P2'
_cod_database_code               7208235
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
Cu1 Cu 1.26089(11) 0.75334(11) 1.02332(10) 0.0190(3) Uani 1 1 d .
Cu2 Cu 1.0000 0.5000 0.5000 0.0183(3) Uani 1 2 d S
P1 P 0.9548(2) 0.7750(2) 0.7953(2) 0.0160(4) Uani 1 1 d .
P2 P 0.8952(2) 0.4235(2) 0.7651(2) 0.0144(4) Uani 1 1 d .
O1 O 0.8578(6) 0.8879(6) 0.7809(6) 0.0212(11) Uani 1 1 d .
H1A H 0.8751 0.9602 0.8742 0.032 Uiso 1 1 d R
O2 O 1.1102(6) 0.8784(6) 0.9490(6) 0.0213(11) Uani 1 1 d .
O3 O 0.9904(7) 0.7098(6) 0.6424(6) 0.0239(12) Uani 1 1 d .
O4 O 0.7865(6) 0.2677(6) 0.7892(5) 0.0169(10) Uani 1 1 d .
O5 O 1.0844(6) 0.5165(5) 0.8765(5) 0.0166(10) Uani 1 1 d .
O6 O 0.8758(6) 0.3589(6) 0.5897(5) 0.0195(11) Uani 1 1 d .
O7 O 0.7801(7) 0.6307(6) 0.9575(6) 0.0250(12) Uani 1 1 d .
H7A H 0.7092 0.5406 0.9604 0.038 Uiso 1 1 d R
O8 O 1.4493(6) 0.9935(6) 1.1676(6) 0.0239(12) Uani 1 1 d .
O9 O 1.6187(6) 1.2204(6) 1.1356(6) 0.0243(12) Uani 1 1 d .
N1 N 0.3128(8) 0.0408(8) 0.4899(8) 0.0277(15) Uani 1 1 d .
H1B H 0.2878 -0.0512 0.4054 0.033 Uiso 1 1 calc R
C1 C 0.8008(9) 0.5807(9) 0.8040(8) 0.0162(14) Uani 1 1 d .
C2 C 0.6240(9) 0.5141(9) 0.6754(9) 0.0228(16) Uani 1 1 d .
H2A H 0.6428 0.5005 0.5760 0.027 Uiso 1 1 d R
H2B H 0.5830 0.6018 0.7042 0.027 Uiso 1 1 d R
C3 C 0.4807(9) 0.3424(9) 0.6479(8) 0.0190(15) Uani 1 1 d .
C4 C 0.3903(11) 0.3329(10) 0.7515(10) 0.0318(19) Uani 1 1 d .
H4B H 0.4156 0.4331 0.8413 0.038 Uiso 1 1 calc R
C5 C 0.2607(11) 0.1721(10) 0.7208(11) 0.039(2) Uani 1 1 d .
H5A H 0.1962 0.1632 0.7919 0.047 Uiso 1 1 d R
C6 C 0.2243(11) 0.0259(10) 0.5873(10) 0.034(2) Uani 1 1 d .
H6A H 0.1383 -0.0824 0.5656 0.041 Uiso 1 1 calc R
C7 C 0.4398(9) 0.1927(9) 0.5168(9) 0.0222(16) Uani 1 1 d .
H7B H 0.5024 0.1969 0.4437 0.027 Uiso 1 1 d R
C8 C 1.5194(9) 1.0622(8) 1.0873(8) 0.0180(15) 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'
Cu Cu 0.3201 1.2651 '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 Cu1 O4 93.32(19) . 2_767
O5 Cu1 O8 177.14(19) . .
O4 Cu1 O8 88.77(19) 2_767 .
O5 Cu1 O9 93.92(19) . 2_877
O4 Cu1 O9 162.2(2) 2_767 2_877
O8 Cu1 O9 83.53(19) . 2_877
O5 Cu1 O2 94.78(19) . .
O4 Cu1 O2 106.50(18) 2_767 .
O8 Cu1 O2 86.49(19) . .
O9 Cu1 O2 89.10(19) 2_877 .
O6 Cu2 O6 180.0(2) 2_766 .
O6 Cu2 O3 93.20(19) 2_766 2_766
O6 Cu2 O3 86.80(19) . 2_766
O6 Cu2 O3 86.80(19) 2_766 .
O6 Cu2 O3 93.20(19) . .
O3 Cu2 O3 180.0(3) 2_766 .
O3 P1 O2 117.1(3) . .
O3 P1 O1 107.3(3) . .
O2 P1 O1 109.3(3) . .
O3 P1 C1 106.6(3) . .
O2 P1 C1 108.6(3) . .
O1 P1 C1 107.5(3) . .
O6 P2 O5 113.3(3) . .
O6 P2 O4 107.8(3) . .
O5 P2 O4 111.9(3) . .
O6 P2 C1 105.7(3) . .
O5 P2 C1 108.6(3) . .
O4 P2 C1 109.3(3) . .
P1 O1 H1A 108.9 . .
P1 O2 Cu1 119.9(3) . .
P1 O3 Cu2 138.8(3) . .
P2 O4 Cu1 132.4(3) . 2_767
P2 O5 Cu1 138.8(3) . .
P2 O6 Cu2 124.4(3) . .
C1 O7 H7A 108.9 . .
C8 O8 Cu1 110.1(4) . .
C8 O9 Cu1 108.9(4) . 2_877
C6 N1 C7 122.9(7) . .
C6 N1 H1B 118.6 . .
C7 N1 H1B 118.6 . .
O7 C1 C2 108.5(5) . .
O7 C1 P2 112.7(4) . .
C2 C1 P2 113.3(5) . .
O7 C1 P1 109.6(4) . .
C2 C1 P1 106.4(4) . .
P2 C1 P1 106.1(3) . .
C3 C2 C1 116.0(6) . .
C3 C2 H2A 108.1 . .
C1 C2 H2A 108.2 . .
C3 C2 H2B 108.3 . .
C1 C2 H2B 108.4 . .
H2A C2 H2B 107.6 . .
C7 C3 C4 118.7(7) . .
C7 C3 C2 119.5(6) . .
C4 C3 C2 121.8(6) . .
C3 C4 C5 119.4(7) . .
C3 C4 H4B 120.3 . .
C5 C4 H4B 120.3 . .
C6 C5 C4 119.5(7) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.5 . .
N1 C6 C5 119.2(7) . .
N1 C6 H6A 120.4 . .
C5 C6 H6A 120.4 . .
N1 C7 C3 120.2(7) . .
N1 C7 H7B 120.0 . .
C3 C7 H7B 119.8 . .
O9 C8 O8 126.4(6) . .
O9 C8 C8 117.2(7) . 2_877
O8 C8 C8 116.4(7) . 2_877
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.947(4) .
Cu1 O4 1.953(4) 2_767
Cu1 O8 1.991(5) .
Cu1 O9 2.021(5) 2_877
Cu1 O2 2.176(5) .
Cu2 O6 1.913(4) 2_766
Cu2 O6 1.913(4) .
Cu2 O3 1.965(5) 2_766
Cu2 O3 1.965(5) .
P1 O3 1.502(5) .
P1 O2 1.510(5) .
P1 O1 1.559(5) .
P1 C1 1.849(7) .
P2 O6 1.516(5) .
P2 O5 1.520(5) .
P2 O4 1.524(4) .
P2 C1 1.848(7) .
O1 H1A 0.8500 .
O4 Cu1 1.953(4) 2_767
O7 C1 1.436(8) .
O7 H7A 0.8500 .
O8 C8 1.254(8) .
O9 C8 1.251(8) .
O9 Cu1 2.021(5) 2_877
N1 C6 1.319(9) .
N1 C7 1.337(9) .
N1 H1B 0.8600 .
C1 C2 1.537(10) .
C2 C3 1.520(9) .
C2 H2A 0.9601 .
C2 H2B 0.9600 .
C3 C7 1.366(9) .
C3 C4 1.374(10) .
C4 C5 1.392(10) .
C4 H4B 0.9300 .
C5 C6 1.370(11) .
C5 H5A 0.9601 .
C6 H6A 0.9300 .
C7 H7B 0.9601 .
C8 C8 1.543(13) 2_877
