#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007096.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_7007096
loop_
_publ_author_name
'Ma, Yun-Sheng'
'Song, You'
'Du, Wen-Xin'
'Li, Yi-Zhi'
'Zheng, Li-Min'
_publ_section_title
;
 Dinuclear and layered copper 2-pyridylphosphonates with weak
 ferromagnetism observed in layer compound Cu(C5H4NPO3).
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3228
_journal_page_last               3235
_journal_paper_doi               10.1039/b517311f
_journal_year                    2006
_chemical_formula_moiety         'C10 H10 Cu N2 O6 P2'
_chemical_formula_sum            'C10 H10 Cu N2 O6 P2'
_chemical_formula_weight         379.68
_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                66.673(4)
_cell_angle_beta                 72.566(4)
_cell_angle_gamma                70.690(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4045(19)
_cell_length_b                   8.751(2)
_cell_length_c                   10.632(2)
_cell_measurement_reflns_used    894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.61
_cell_volume                     664.7(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3318
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0613
_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)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                1830
_reflns_number_total             2295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517311f.txt
_cod_data_source_block           1
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007096
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49307(10) 0.30963(9) 0.46999(8) 0.0283(3) Uani 1 1 d . . .
N1 N 0.3369(7) 0.4644(6) 0.3389(5) 0.0284(12) Uani 1 1 d . . .
N2 N 0.6556(6) 0.1444(6) 0.5950(5) 0.0259(11) Uani 1 1 d . . .
O1 O 0.6441(6) 0.4703(5) 0.3662(4) 0.0332(11) Uani 1 1 d . . .
O2 O 0.7324(6) 0.4201(6) 0.1335(5) 0.0392(12) Uani 1 1 d . . .
H2B H 0.7028 0.3259 0.1791 0.059 Uiso 1 1 d R . .
O3 O 0.6834(7) 0.7148(6) 0.1301(4) 0.0413(12) Uani 1 1 d . . .
O4 O 0.3292(5) 0.1718(5) 0.5796(4) 0.0314(10) Uani 1 1 d . . .
O5 O 0.3712(6) -0.1525(5) 0.6959(4) 0.0372(11) Uani 1 1 d . . .
O6 O 0.2759(6) 0.0298(5) 0.8428(4) 0.0338(11) Uani 1 1 d . . .
H6C H 0.2818 0.1223 0.8479 0.051 Uiso 1 1 d R . .
P1 P 0.6318(2) 0.5511(2) 0.21262(16) 0.0286(4) Uani 1 1 d . . .
P2 P 0.3805(2) 0.0121(2) 0.69971(16) 0.0257(4) Uani 1 1 d . . .
C1 C 0.4057(8) 0.5767(8) 0.2214(6) 0.0297(14) Uani 1 1 d . . .
C2 C 0.3119(10) 0.6930(9) 0.1223(7) 0.0421(18) Uani 1 1 d . . .
H2 H 0.3623 0.7690 0.0426 0.051 Uiso 1 1 calc R . .
C3 C 0.1420(10) 0.6946(10) 0.1438(8) 0.052(2) Uani 1 1 d . . .
H3 H 0.0755 0.7728 0.0786 0.062 Uiso 1 1 calc R . .
C4 C 0.0699(10) 0.5789(9) 0.2632(8) 0.0457(18) Uani 1 1 d . . .
H4 H -0.0447 0.5776 0.2788 0.055 Uiso 1 1 calc R . .
C5 C 0.1717(9) 0.4669(9) 0.3572(7) 0.0366(16) Uani 1 1 d . . .
H5 H 0.1240 0.3891 0.4371 0.044 Uiso 1 1 calc R . .
C6 C 0.6012(8) 0.0080(8) 0.6923(6) 0.0283(14) Uani 1 1 d . . .
C7 C 0.7045(9) -0.1205(9) 0.7805(7) 0.0412(17) Uani 1 1 d . . .
H7 H 0.6644 -0.2134 0.8483 0.049 Uiso 1 1 calc R . .
C8 C 0.8679(10) -0.1076(10) 0.7655(8) 0.049(2) Uani 1 1 d . . .
H8 H 0.9400 -0.1922 0.8239 0.059 Uiso 1 1 calc R . .
C9 C 0.9249(9) 0.0294(10) 0.6648(8) 0.0461(19) Uani 1 1 d . . .
H9 H 1.0363 0.0382 0.6525 0.055 Uiso 1 1 calc R . .
C10 C 0.8143(9) 0.1533(9) 0.5825(7) 0.0376(16) Uani 1 1 d . . .
H10 H 0.8521 0.2477 0.5151 0.045 Uiso 1 1 calc 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'
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
_geom_angle_publ_flag
O4 Cu1 O1 173.80(19) . . ?
O4 Cu1 N1 92.05(19) . . ?
O1 Cu1 N1 86.05(19) . . ?
O4 Cu1 N2 87.74(19) . . ?
O1 Cu1 N2 94.51(19) . . ?
N1 Cu1 N2 176.5(2) . . ?
C5 N1 C1 118.1(5) . . ?
C5 N1 Cu1 125.7(5) . . ?
C1 N1 Cu1 116.2(4) . . ?
C10 N2 C6 118.6(6) . . ?
C10 N2 Cu1 125.2(4) . . ?
C6 N2 Cu1 116.0(4) . . ?
P1 O1 Cu1 111.6(2) . . ?
P1 O2 H2B 108.9 . . ?
P2 O4 Cu1 119.0(2) . . ?
P2 O6 H6C 109.0 . . ?
O3 P1 O1 119.1(2) . . ?
O3 P1 O2 107.9(3) . . ?
O1 P1 O2 110.5(3) . . ?
O3 P1 C1 111.0(3) . . ?
O1 P1 C1 101.7(3) . . ?
O2 P1 C1 105.8(3) . . ?
O5 P2 O4 117.0(2) . . ?
O5 P2 O6 107.6(2) . . ?
O4 P2 O6 111.8(2) . . ?
O5 P2 C6 110.5(3) . . ?
O4 P2 C6 102.8(3) . . ?
O6 P2 C6 106.7(3) . . ?
N1 C1 C2 122.5(6) . . ?
N1 C1 P1 111.9(4) . . ?
C2 C1 P1 125.6(5) . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.3(7) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.8(7) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C7 121.9(6) . . ?
N2 C6 P2 114.2(5) . . ?
C7 C6 P2 123.8(5) . . ?
C8 C7 C6 118.2(7) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C9 C8 C7 120.1(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 118.5(7) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.7(7) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 1.932(4) . ?
Cu1 O1 1.979(4) . ?
Cu1 N1 1.981(5) . ?
Cu1 N2 1.996(5) . ?
N1 C5 1.337(8) . ?
N1 C1 1.353(8) . ?
N2 C10 1.326(8) . ?
N2 C6 1.343(7) . ?
O1 P1 1.522(4) . ?
O2 P1 1.561(5) . ?
O2 H2B 0.8500 . ?
O3 P1 1.483(4) . ?
O4 P2 1.512(4) . ?
O5 P2 1.485(4) . ?
O6 P2 1.551(4) . ?
O6 H6C 0.8500 . ?
P1 C1 1.816(7) . ?
P2 C6 1.822(6) . ?
C1 C2 1.372(8) . ?
C2 C3 1.373(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.381(9) . ?
C7 C8 1.371(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
