#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:07:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180491 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216085.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_7216085
loop_
_publ_author_name
'Yucesan, Gundog'
'Yu, Min Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
 Structural consequences of the steric effects of the organoimine ligand
 in the oxovanadium--organophosphonate/copper--mephenterpy family of
 hybrid oxides (mephenterpy =
 4′-(4-methyphenyl)-2,2′∶6′,2″-terpyridine)
;
_journal_issue                   117
_journal_name_full               CrystEngComm
_journal_page_first              711
_journal_paper_doi               10.1039/b511147a
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '[{Cu(mephenterpy)}(HO3P(CH2)4PO3H)]'
_chemical_formula_sum            'C26 H29 Cu N3 O7 P2'
_chemical_formula_weight         621.00
_chemical_name_common            (Cu(mephenterpy)(HO3PCH2CH2CH2CH2PO3H))
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.3010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7564(18)
_cell_length_b                   12.7861(8)
_cell_length_c                   17.6380(12)
_cell_measurement_reflns_used    6345
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.80
_cell_volume                     5108.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL and CrystalMaker 6.x'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26567
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.9501
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELX-97 (shledrick, 1997)'
_exptl_crystal_colour            Greein
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0330
_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)+(0.0437P)²+6.5191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                5537
_reflns_number_total             6345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511147a.txt
_cod_data_source_block           Compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7216085
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.071157(9) 0.367926(16) 0.502474(14) 0.01045(7) Uani 1 1 d .
P1 P 0.308976(19) -0.16095(4) 0.99565(3) 0.01047(10) Uani 1 1 d .
P2 P 0.12370(2) 0.16591(4) 0.62933(3) 0.01251(10) Uani 1 1 d .
O1 O 0.36762(5) -0.10998(10) 1.03498(8) 0.0134(3) Uani 1 1 d .
O2 O 0.11685(6) 0.28353(10) 0.61125(9) 0.0150(3) Uani 1 1 d .
O3 O 0.28688(6) -0.12102(10) 1.05559(9) 0.0145(3) Uani 1 1 d .
O4 O 0.30902(6) -0.28029(10) 0.99468(9) 0.0146(3) Uani 1 1 d .
O5 O 0.14277(7) 0.11349(11) 0.56952(10) 0.0178(3) Uani 1 1 d .
O6 O 0.07093(6) 0.10802(11) 0.61005(9) 0.0187(3) Uani 1 1 d .
O7 O 0.95121(7) 0.07976(13) 0.51146(13) 0.0260(3) Uani 1 1 d .
N1 N 0.01119(7) 0.26791(12) 0.39463(10) 0.0123(3) Uani 1 1 d .
N2 N 0.01748(6) 0.46907(11) 0.40908(10) 0.0107(3) Uani 1 1 d .
N3 N 0.09961(7) 0.50411(12) 0.57918(10) 0.0121(3) Uani 1 1 d .
C1 C 0.00819(9) 0.16322(15) 0.39245(13) 0.0169(4) Uani 1 1 d .
H1 H 0.0363 0.1255 0.4472 0.020 Uiso 1 1 calc R
C2 C -0.03422(9) 0.10724(15) 0.31370(13) 0.0188(4) Uani 1 1 d .
H2 H -0.0360 0.0332 0.3155 0.023 Uiso 1 1 calc R
C3 C -0.07365(9) 0.16131(15) 0.23300(13) 0.0172(4) Uani 1 1 d .
H3 H -0.1023 0.1250 0.1777 0.021 Uiso 1 1 calc R
C4 C -0.07072(8) 0.26968(14) 0.23392(12) 0.0150(4) Uani 1 1 d .
H4 H -0.0973 0.3086 0.1791 0.018 Uiso 1 1 calc R
C5 C -0.02864(8) 0.32045(14) 0.31550(12) 0.0118(3) Uani 1 1 d .
C6 C -0.02466(7) 0.43554(14) 0.32381(12) 0.0109(3) Uani 1 1 d .
C7 C -0.06045(8) 0.50545(14) 0.25282(12) 0.0127(3) Uani 1 1 d .
H7 H -0.0892 0.4806 0.1919 0.015 Uiso 1 1 calc R
C8 C -0.05401(8) 0.61297(14) 0.27135(13) 0.0130(3) Uani 1 1 d .
C9 C -0.09204(8) 0.68812(14) 0.19533(13) 0.0137(3) Uani 1 1 d .
C10 C -0.14408(9) 0.65410(15) 0.11279(14) 0.0183(4) Uani 1 1 d .
H10 H -0.1567 0.5838 0.1076 0.022 Uiso 1 1 calc R
C11 C -0.17729(9) 0.72223(15) 0.03861(14) 0.0190(4) Uani 1 1 d .
H11 H -0.2127 0.6978 -0.0164 0.023 Uiso 1 1 calc R
C12 C -0.15993(9) 0.82550(15) 0.04282(13) 0.0171(4) Uani 1 1 d .
C13 C -0.10890(9) 0.85972(15) 0.12605(14) 0.0184(4) Uani 1 1 d .
H13 H -0.0966 0.9303 0.1313 0.022 Uiso 1 1 calc R
C14 C -0.07585(8) 0.79308(15) 0.20117(13) 0.0163(4) Uani 1 1 d .
H14 H -0.0418 0.8189 0.2574 0.020 Uiso 1 1 calc R
C15 C -0.00993(8) 0.64593(14) 0.36228(13) 0.0137(3) Uani 1 1 d .
H15 H -0.0048 0.7182 0.3776 0.016 Uiso 1 1 calc R
C16 C 0.02595(8) 0.57179(14) 0.42937(12) 0.0119(3) Uani 1 1 d .
C17 C 0.07540(8) 0.59202(14) 0.52772(12) 0.0128(3) Uani 1 1 d .
C18 C 0.09589(8) 0.69134(15) 0.56496(13) 0.0164(4) Uani 1 1 d .
H18 H 0.0788 0.7521 0.5275 0.020 Uiso 1 1 calc R
C19 C 0.14212(9) 0.69905(16) 0.65872(14) 0.0189(4) Uani 1 1 d .
H19 H 0.1572 0.7658 0.6861 0.023 Uiso 1 1 calc R
C20 C 0.16596(9) 0.60968(16) 0.71185(13) 0.0180(4) Uani 1 1 d .
H20 H 0.1970 0.6140 0.7762 0.022 Uiso 1 1 calc R
C21 C 0.14363(8) 0.51332(15) 0.66922(12) 0.0153(4) Uani 1 1 d .
H21 H 0.1603 0.4516 0.7054 0.018 Uiso 1 1 calc R
C22 C -0.19452(10) 0.89694(17) -0.03956(15) 0.0237(4) Uani 1 1 d .
H22A H -0.2131 0.9520 -0.0260 0.036 Uiso 1 1 calc R
H22B H -0.2251 0.8567 -0.0937 0.036 Uiso 1 1 calc R
H22C H -0.1679 0.9287 -0.0527 0.036 Uiso 1 1 calc R
C23 C 0.25462(8) -0.11819(14) 0.87881(12) 0.0142(3) Uani 1 1 d .
H23A H 0.2673 -0.1404 0.8391 0.017 Uiso 1 1 calc R
H23B H 0.2169 -0.1541 0.8558 0.017 Uiso 1 1 calc R
C24 C 0.24357(8) -0.00024(15) 0.86762(12) 0.0149(4) Uani 1 1 d .
H24A H 0.2299 0.0229 0.9058 0.018 Uiso 1 1 calc R
H24B H 0.2809 0.0367 0.8900 0.018 Uiso 1 1 calc R
C25 C 0.19749(8) 0.02766(15) 0.76657(12) 0.0168(4) Uani 1 1 d .
H25A H 0.1603 -0.0090 0.7453 0.020 Uiso 1 1 calc R
H25B H 0.2109 0.0015 0.7289 0.020 Uiso 1 1 calc R
C26 C 0.18470(8) 0.14530(14) 0.74817(12) 0.0141(3) Uani 1 1 d .
H26A H 0.2201 0.1819 0.7609 0.017 Uiso 1 1 calc R
H26B H 0.1751 0.1743 0.7901 0.017 Uiso 1 1 calc R
H100 H 0.9889(13) 0.086(2) 0.5386(18) 0.033(7) Uiso 1 1 d .
H101 H 0.9397(15) 0.037(3) 0.472(2) 0.058(11) Uiso 1 1 d .
H102 H 0.2601(12) -0.149(2) 1.0445(18) 0.028(7) Uiso 1 1 d .
H103 H 0.1595(13) 0.152(2) 0.557(2) 0.045(9) Uiso 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'
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'
O O 0.0106 0.0060 '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_3
O2 Cu1 N2 165.48(6) .
O2 Cu1 N3 92.17(6) .
N2 Cu1 N3 79.01(6) .
O2 Cu1 N1 106.63(6) .
N2 Cu1 N1 79.53(6) .
N3 Cu1 N1 156.33(6) .
O2 Cu1 O1 101.39(5) 4_556
N2 Cu1 O1 90.40(5) 4_556
N3 Cu1 O1 91.12(5) 4_556
N1 Cu1 O1 98.90(5) 4_556
O1 P1 O4 115.58(7) .
O1 P1 O3 106.67(8) .
O4 P1 O3 109.47(7) .
O1 P1 C23 111.46(8) .
O4 P1 C23 107.27(8) .
O3 P1 C23 105.98(8) .
O6 P2 O2 116.94(8) .
O6 P2 O5 107.51(8) .
O2 P2 O5 109.17(8) .
O6 P2 C26 109.38(8) .
O2 P2 C26 107.93(8) .
O5 P2 C26 105.30(8) .
P1 O1 Cu1 129.38(8) 4_546
P2 O2 Cu1 134.23(8) .
C1 N1 C5 117.71(16) .
C1 N1 Cu1 129.87(12) .
C5 N1 Cu1 112.38(12) .
C6 N2 C16 121.19(15) .
C6 N2 Cu1 119.04(12) .
C16 N2 Cu1 119.60(12) .
C21 N3 C17 118.82(16) .
C21 N3 Cu1 126.48(13) .
C17 N3 Cu1 114.06(12) .
N1 C1 C2 123.01(17) .
C3 C2 C1 118.77(18) .
C2 C3 C4 118.85(17) .
C5 C4 C3 119.29(17) .
N1 C5 C4 122.31(16) .
N1 C5 C6 114.95(15) .
C4 C5 C6 122.72(16) .
N2 C6 C7 121.03(16) .
N2 C6 C5 113.49(15) .
C7 C6 C5 125.47(16) .
C6 C7 C8 119.65(16) .
C7 C8 C15 118.02(16) .
C7 C8 C9 119.79(16) .
C15 C8 C9 122.16(16) .
C14 C9 C10 117.91(17) .
C14 C9 C8 121.61(17) .
C10 C9 C8 120.39(17) .
C11 C10 C9 120.59(18) .
C10 C11 C12 121.59(18) .
C11 C12 C13 117.56(17) .
C11 C12 C22 121.13(18) .
C13 C12 C22 121.31(18) .
C14 C13 C12 121.45(18) .
C13 C14 C9 120.82(18) .
C16 C15 C8 119.34(16) .
N2 C16 C15 120.70(16) .
N2 C16 C17 112.45(15) .
C15 C16 C17 126.85(16) .
N3 C17 C18 122.14(17) .
N3 C17 C16 113.82(16) .
C18 C17 C16 124.04(17) .
C17 C18 C19 118.04(18) .
C20 C19 C18 119.93(18) .
C19 C20 C21 118.56(18) .
N3 C21 C20 122.48(18) .
C24 C23 P1 114.90(13) .
C25 C24 C23 110.69(15) .
C24 C25 C26 114.39(15) .
C25 C26 P2 109.69(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9083(12) .
Cu1 N2 1.9414(14) .
Cu1 N3 2.0619(15) .
Cu1 N1 2.0892(15) .
Cu1 O1 2.1684(13) 4_556
P1 O1 1.5001(13) .
P1 O4 1.5261(13) .
P1 O3 1.5824(14) .
P1 C23 1.7968(18) .
P2 O6 1.4944(14) .
P2 O2 1.5263(13) .
P2 O5 1.5771(14) .
P2 C26 1.7966(18) .
O1 Cu1 2.1683(13) 4_546
N1 C1 1.340(2) .
N1 C5 1.356(2) .
N2 C6 1.334(2) .
N2 C16 1.346(2) .
N3 C21 1.337(2) .
N3 C17 1.354(2) .
C1 C2 1.392(3) .
C2 C3 1.379(3) .
C3 C4 1.388(3) .
C4 C5 1.383(2) .
C5 C6 1.477(2) .
C6 C7 1.384(2) .
C7 C8 1.400(2) .
C8 C15 1.407(3) .
C8 C9 1.483(2) .
C9 C14 1.400(3) .
C9 C10 1.402(3) .
C10 C11 1.388(3) .
C11 C12 1.393(3) .
C12 C13 1.396(3) .
C12 C22 1.502(3) .
C13 C14 1.385(3) .
C15 C16 1.389(2) .
C16 C17 1.486(2) .
C17 C18 1.391(3) .
C18 C19 1.392(3) .
C19 C20 1.380(3) .
C20 C21 1.389(3) .
C23 C24 1.529(2) .
C24 C25 1.518(2) .
C25 C26 1.537(2) .
