#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/29/2202939.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202939
loop_
_publ_author_name
'Zhang, Xian-Ming'
'Fang, Rui-Qin'
'Wu, Hai-Shun'
'Ng, Seik Weng'
_publ_section_title
;
 Bis[μ-3-phosphonopropionato(2--)]bis[aqua(1,10-phenanthroline)copper(II)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1149
_journal_page_last               m1150
_journal_paper_doi               10.1107/S1600536803026370
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu2 (C3 H5 O5 P)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C30 H30 Cu2 N4 O12 P2'
_chemical_formula_sum            'C30 H30 Cu2 N4 O12 P2'
_chemical_formula_weight         827.60
_chemical_name_systematic
;
Bis[μ-3-phosphonopropionato(2-)]bis[aqua(1,10-phenanthroline)copper(II)]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                111.707(2)
_cell_angle_beta                 96.514(2)
_cell_angle_gamma                109.965(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9480(10)
_cell_length_b                   10.384(2)
_cell_length_c                   11.625(2)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.8
_cell_volume                     805.6(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4524
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.49
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.048
_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)+(0.0715P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.133
_reflns_number_gt                2651
_reflns_number_total             3338
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wk6004.cif
_cod_data_source_block           I
_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 

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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2202939
_cod_database_fobs_code          2202939
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.51748(6) 0.81219(5) 0.25798(4) 0.02660(17) Uani d . 1 . . Cu
P1 0.59950(10) 0.64270(10) 0.41900(10) 0.0263(2) Uani d . 1 . . P
O1 0.6025(3) 0.6794(3) 0.3049(2) 0.0320(10) Uani d . 1 . . O
O2 0.4198(3) 0.6188(3) 0.4588(3) 0.0350(10) Uani d . 1 . . O
O3 0.6397(4) 0.4972(3) 0.3813(3) 0.0360(10) Uani d D 1 . . O
O1W 0.3021(4) 0.7936(3) 0.3727(2) 0.0340(10) Uani d D 1 . . O
O4 1.2899(3) 1.0020(3) 0.6031(2) 0.0320(10) Uani d . 1 . . O
O5 1.1202(4) 1.0273(3) 0.7411(2) 0.0400(10) Uani d . 1 . . O
N1 0.3486(4) 0.6337(3) 0.0898(3) 0.0280(10) Uani d . 1 . . N
N2 0.4262(4) 0.9266(3) 0.1759(3) 0.0300(10) Uani d . 1 . . N
C1 0.7887(5) 0.7916(4) 0.5552(3) 0.0300(10) Uani d . 1 . . C
C2 0.9767(5) 0.8229(4) 0.5267(4) 0.0330(10) Uani d . 1 . . C
C3 1.1375(5) 0.9609(4) 0.6334(3) 0.0290(10) Uani d . 1 . . C
C4 0.3132(5) 0.4865(4) 0.0500(4) 0.0340(10) Uani d . 1 . . C
C5 0.1935(5) 0.3763(4) -0.0689(4) 0.0380(10) Uani d . 1 . . C
C6 0.1058(5) 0.4157(4) -0.1486(4) 0.0390(10) Uani d . 1 . . C
C7 0.1375(5) 0.5694(4) -0.1100(3) 0.0350(10) Uani d . 1 . . C
C8 0.2622(5) 0.6742(4) 0.0120(3) 0.0280(10) Uani d . 1 . . C
C9 0.0510(6) 0.6251(5) -0.1840(4) 0.0470(10) Uani d . 1 . . C
C10 0.0878(6) 0.7739(5) -0.1399(4) 0.0470(10) Uani d . 1 . . C
C11 0.2173(5) 0.8847(5) -0.0165(4) 0.0370(10) Uani d . 1 . . C
C12 0.3021(5) 0.8334(4) 0.0586(3) 0.0310(10) Uani d . 1 . . C
C13 0.2683(6) 1.0421(5) 0.0338(4) 0.0450(10) Uani d . 1 . . C
C14 0.3913(6) 1.1359(5) 0.1519(4) 0.0450(10) Uani d . 1 . . C
C15 0.4694(6) 1.0757(4) 0.2216(4) 0.0380(10) Uani d . 1 . . C
H1W1 0.321(5) 0.729(3) 0.394(3) 0.041 Uiso d D 1 . . H
H1W2 0.360(5) 0.883(2) 0.429(3) 0.041 Uiso d D 1 . . H
H3O 0.641(6) 0.476(5) 0.445(3) 0.043 Uiso d D 1 . . H
H1A 0.7687 0.8842 0.5821 0.036 Uiso calc R 1 . . H
H1B 0.7898 0.7635 0.6260 0.036 Uiso calc R 1 . . H
H2A 1.0028 0.7340 0.5102 0.039 Uiso calc R 1 . . H
H2B 0.9694 0.8373 0.4487 0.039 Uiso calc R 1 . . H
H4 0.3708 0.4572 0.1038 0.041 Uiso calc R 1 . . H
H5 0.1731 0.2749 -0.0943 0.045 Uiso calc R 1 . . H
H6 0.0251 0.3415 -0.2284 0.047 Uiso calc R 1 . . H
H9 -0.0325 0.5568 -0.2644 0.056 Uiso calc R 1 . . H
H10 0.0284 0.8061 -0.1902 0.056 Uiso calc R 1 . . H
H13 0.2181 1.0821 -0.0134 0.054 Uiso calc R 1 . . H
H14 0.4237 1.2402 0.1864 0.054 Uiso calc R 1 . . H
H15 0.5539 1.1414 0.3021 0.046 Uiso calc R 1 . . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O4 . 2_776 93.80(10) yes
O1 Cu1 O1W . . 92.60(10) yes
O1 Cu1 N1 . . 90.20(10) yes
O1 Cu1 N2 . . 169.60(10) yes
O4 Cu1 O1W 2_776 . 94.70(10) yes
O4 Cu1 N1 2_776 . 167.90(10) yes
O4 Cu1 N2 2_776 . 93.40(10) yes
O1W Cu1 N1 . . 96.50(10) yes
O1W Cu1 N2 . . 94.20(10) yes
N1 Cu1 N2 . . 81.30(10) yes
O1 P1 O2 . . 114.7(2) no
O1 P1 O3 . . 105.8(2) no
O2 P1 O3 . . 111.4(2) no
O1 P1 C1 . . 109.9(2) no
O2 P1 C1 . . 108.4(2) no
O3 P1 C1 . . 106.3(2) no
P1 O1 Cu1 . . 132.0(2) no
C3 O4 Cu1 . 2_776 111.8(2) no
C4 N1 C8 . . 118.4(3) no
C4 N1 Cu1 . . 128.5(3) no
C8 N1 Cu1 . . 113.1(2) no
C15 N2 C12 . . 117.8(3) no
C15 N2 Cu1 . . 129.4(3) no
C12 N2 Cu1 . . 112.8(2) no
C2 C1 P1 . . 112.8(2) no
C3 C2 C1 . . 114.5(3) no
O5 C3 O4 . . 123.2(3) no
O5 C3 C2 . . 121.9(3) no
O4 C3 C2 . . 114.9(3) no
N1 C4 C5 . . 122.0(4) no
C6 C5 C4 . . 120.2(4) no
C5 C6 C7 . . 119.7(3) no
C8 C7 C6 . . 116.4(4) no
C8 C7 C9 . . 118.5(4) no
C6 C7 C9 . . 125.1(3) no
N1 C8 C7 . . 123.3(3) no
N1 C8 C12 . . 116.8(3) no
C7 C8 C12 . . 119.9(3) no
C10 C9 C7 . . 121.5(4) no
C9 C10 C11 . . 121.4(4) no
C12 C11 C13 . . 116.9(4) no
C12 C11 C10 . . 118.3(4) no
C13 C11 C10 . . 124.8(4) no
N2 C12 C11 . . 123.7(3) no
N2 C12 C8 . . 116.0(3) no
C11 C12 C8 . . 120.4(3) no
C14 C13 C11 . . 119.7(4) no
C13 C14 C15 . . 120.0(4) no
N2 C15 C14 . . 122.0(4) no
Cu1 O1W H1W1 . . 95(3) no
Cu1 O1W H1W2 . . 94(3) no
H1W1 O1W H1W2 . . 113(2) no
P1 O3 H3O . . 107(3) no
C2 C1 H1A . . 109.0 no
P1 C1 H1A . . 109.0 no
C2 C1 H1B . . 109.0 no
P1 C1 H1B . . 109.0 no
H1A C1 H1B . . 107.8 no
C3 C2 H2A . . 108.6 no
C1 C2 H2A . . 108.6 no
C3 C2 H2B . . 108.6 no
C1 C2 H2B . . 108.6 no
H2A C2 H2B . . 107.6 no
N1 C4 H4 . . 119.0 no
C5 C4 H4 . . 119.0 no
C6 C5 H5 . . 119.9 no
C4 C5 H5 . . 119.9 no
C5 C6 H6 . . 120.1 no
C7 C6 H6 . . 120.1 no
C10 C9 H9 . . 119.2 no
C7 C9 H9 . . 119.2 no
C9 C10 H10 . . 119.3 no
C11 C10 H10 . . 119.3 no
C14 C13 H13 . . 120.2 no
C11 C13 H13 . . 120.2 no
C13 C14 H14 . . 120.0 no
C15 C14 H14 . . 120.0 no
N2 C15 H15 . . 119.0 no
C14 C15 H15 . . 119.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.940(2) yes
Cu1 O4 2_776 1.947(2) yes
Cu1 O1W . 2.287(3) yes
Cu1 N1 . 2.021(3) yes
Cu1 N2 . 2.029(3) yes
P1 O1 . 1.511(3) no
P1 O2 . 1.519(3) no
P1 O3 . 1.564(3) no
P1 C1 . 1.794(3) no
O4 C3 . 1.277(4) no
O5 C3 . 1.235(4) no
N1 C4 . 1.336(5) no
N1 C8 . 1.343(5) no
N2 C15 . 1.336(5) no
N2 C12 . 1.355(4) no
C1 C2 . 1.519(5) no
C2 C3 . 1.517(5) no
C4 C5 . 1.383(5) no
C5 C6 . 1.356(6) no
C6 C7 . 1.408(6) no
C7 C8 . 1.407(5) no
C7 C9 . 1.432(6) no
C8 C12 . 1.437(5) no
C9 C10 . 1.344(6) no
C10 C11 . 1.441(6) no
C11 C12 . 1.399(5) no
C11 C13 . 1.401(6) no
C13 C14 . 1.358(6) no
C14 C15 . 1.400(6) no
O1W H1W1 . 0.840(10) no
O1W H1W2 . 0.830(10) no
O3 H3O . 0.840(10) no
C1 H1A . 0.97 no
C1 H1B . 0.97 no
C2 H2A . 0.97 no
C2 H2B . 0.97 no
C4 H4 . 0.93 no
C5 H5 . 0.93 no
C6 H6 . 0.93 no
C9 H9 . 0.93 no
C10 H10 . 0.93 no
C13 H13 . 0.93 no
C14 H14 . 0.93 no
C15 H15 . 0.93 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W1 O2 . 0.840(10) 1.910(10) 2.732(4) 167(4) yes
O1W H1W2 O4 1_455 0.830(10) 2.19(3) 2.789(4) 129(4) yes
O3 H3O O2 2_666 0.840(10) 1.76(2) 2.569(4) 162(4) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O2 P1 O1 Cu1 . 42.3(3) no
O3 P1 O1 Cu1 . 165.4(2) no
C1 P1 O1 Cu1 . -80.1(2) no
O4 Cu1 O1 P1 2_776 69.2(2) no
N1 Cu1 O1 P1 . -122.2(2) no
N2 Cu1 O1 P1 . -156.8(5) no
O1W Cu1 O1 P1 . -25.7(2) no
O1 Cu1 N1 C4 . 6.0(3) no
O4 Cu1 N1 C4 2_776 115.4(5) no
N2 Cu1 N1 C4 . -180.0(3) no
O1W Cu1 N1 C4 . -86.7(3) no
O1 Cu1 N1 C8 . -175.0(3) no
O4 Cu1 N1 C8 2_776 -65.5(6) no
N2 Cu1 N1 C8 . -0.9(3) no
O1W Cu1 N1 C8 . 92.4(3) no
O1 Cu1 N2 C15 . -144.3(6) no
O4 Cu1 N2 C15 2_776 -10.3(4) no
N1 Cu1 N2 C15 . -179.3(4) no
O1W Cu1 N2 C15 . 84.7(4) no
O1 Cu1 N2 C12 . 36.5(8) no
O4 Cu1 N2 C12 2_776 170.6(3) no
N1 Cu1 N2 C12 . 1.5(3) no
O1W Cu1 N2 C12 . -94.5(3) no
O1 P1 C1 C2 . -55.1(3) no
O2 P1 C1 C2 . 178.9(3) no
O3 P1 C1 C2 . 59.0(3) no
P1 C1 C2 C3 . 172.6(3) no
Cu1 O4 C3 O5 2_776 -3.9(4) no
Cu1 O4 C3 C2 2_776 176.0(2) no
C1 C2 C3 O5 . 10.3(5) no
C1 C2 C3 O4 . -169.7(3) no
C8 N1 C4 C5 . 1.1(6) no
Cu1 N1 C4 C5 . -179.9(3) no
N1 C4 C5 C6 . -0.9(6) no
C4 C5 C6 C7 . 0.2(6) no
C5 C6 C7 C8 . 0.3(6) no
C5 C6 C7 C9 . -178.8(4) no
C4 N1 C8 C7 . -0.6(6) no
Cu1 N1 C8 C7 . -179.8(3) no
C4 N1 C8 C12 . 179.3(3) no
Cu1 N1 C8 C12 . 0.2(4) no
C6 C7 C8 N1 . 0.0(6) no
C9 C7 C8 N1 . 179.1(4) no
C6 C7 C8 C12 . -180.0(3) no
C9 C7 C8 C12 . -0.9(6) no
C8 C7 C9 C10 . 0.5(7) no
C6 C7 C9 C10 . 179.6(4) no
C7 C9 C10 C11 . 0.6(7) no
C9 C10 C11 C12 . -1.3(7) no
C9 C10 C11 C13 . 177.4(5) no
C15 N2 C12 C11 . -0.1(6) no
Cu1 N2 C12 C11 . 179.2(3) no
C15 N2 C12 C8 . 178.8(3) no
Cu1 N2 C12 C8 . -1.9(4) no
C13 C11 C12 N2 . 1.0(6) no
C10 C11 C12 N2 . 179.9(4) no
C13 C11 C12 C8 . -177.9(4) no
C10 C11 C12 C8 . 1.0(6) no
N1 C8 C12 N2 . 1.2(5) no
C7 C8 C12 N2 . -178.9(3) no
N1 C8 C12 C11 . -179.8(3) no
C7 C8 C12 C11 . 0.1(6) no
C12 C11 C13 C14 . -1.6(7) no
C10 C11 C13 C14 . 179.7(4) no
C11 C13 C14 C15 . 1.3(7) no
C12 N2 C15 C14 . -0.3(6) no
Cu1 N2 C15 C14 . -179.4(3) no
C13 C14 C15 N2 . -0.3(7) no
