#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216091.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_7216091
loop_
_publ_author_name
'Yucesan, Gundog'
'Yu, Ming Hui'
'Ouellette, Wayne'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
 Secondary metal--ligand cationic subunits {ML}n+ as structural
 determinants in the oxovanadium/phenylphosphonate/{ML}n+ system, where
 {ML} is a Cu2+/organonitrogen moiety
;
_journal_issue                   80
_journal_name_full               CrystEngComm
_journal_page_first              480
_journal_paper_doi               10.1039/b506250k
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C11 H9 Cu0.5 N O5 P V'
_chemical_formula_weight         348.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.2481(12)
_cell_length_b                   26.2681(19)
_cell_length_c                   11.0818(8)
_cell_measurement_temperature    90(2)
_cell_volume                     5020.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      87(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'APEX CCD detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16266
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.8439
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 97)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.495(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0354
_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)+(0.0326P)²+33.2314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                4238
_reflns_number_total             4408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506250k.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Fdd2
_cod_original_formula_sum        'C11 H9 Cu0.50 N O5 P V'
_cod_database_code               7216091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.5000 0.0000 -0.00539(3) 0.00845(8) Uani 1 2 d S
V1 V 0.52148(2) 0.137287(15) 0.03421(4) 0.00917(8) Uani 1 1 d .
P1 P 0.35919(3) 0.08060(2) 0.02815(6) 0.00896(10) Uani 1 1 d .
O1 O 0.39812(10) 0.03203(7) -0.00836(17) 0.0117(3) Uani 1 1 d .
O2 O 0.29144(11) 0.09354(7) -0.05672(17) 0.0126(3) Uani 1 1 d .
O3 O 0.41481(10) 0.12695(6) 0.02868(19) 0.0121(3) Uani 1 1 d .
O4 O 0.56370(11) 0.08384(7) -0.00012(18) 0.0139(3) Uani 1 1 d .
O5 O 0.54862(13) 0.17966(7) -0.06146(18) 0.0182(4) Uani 1 1 d .
N1 N 0.5000 0.0000 0.1766(3) 0.0101(5) Uani 1 2 d S
N2 N 0.5000 0.0000 0.8133(3) 0.0099(5) Uani 1 2 d S
C1 C 0.55609(14) 0.02430(9) 0.2384(2) 0.0116(4) Uani 1 1 d .
H1 H 0.5964 0.0408 0.1949 0.014 Uiso 1 1 calc R
C2 C 0.55697(16) 0.02601(10) 0.3630(2) 0.0124(4) Uani 1 1 d .
H2 H 0.5960 0.0447 0.4042 0.015 Uiso 1 1 calc R
C3 C 0.5000 0.0000 0.4277(3) 0.0106(6) Uani 1 2 d S
C4 C 0.5000 0.0000 0.5613(3) 0.0118(6) Uani 1 2 d S
C5 C 0.49381(17) 0.04530(10) 0.6257(2) 0.0151(5) Uani 1 1 d .
H5 H 0.4900 0.0769 0.5846 0.018 Uiso 1 1 calc R
C6 C 0.49328(16) 0.04351(10) 0.7510(2) 0.0150(5) Uani 1 1 d .
H6 H 0.4879 0.0745 0.7944 0.018 Uiso 1 1 calc R
C7 C 0.31801(15) 0.07583(10) 0.1760(2) 0.0117(4) Uani 1 1 d .
C8 C 0.35864(15) 0.09304(10) 0.2773(3) 0.0147(4) Uani 1 1 d .
H8 H 0.4070 0.1099 0.2678 0.018 Uiso 1 1 calc R
C9 C 0.32803(18) 0.08539(11) 0.3925(2) 0.0181(5) Uani 1 1 d .
H9 H 0.3556 0.0969 0.4615 0.022 Uiso 1 1 calc R
C10 C 0.25710(18) 0.06086(11) 0.4059(3) 0.0194(5) Uani 1 1 d .
H10 H 0.2362 0.0557 0.4843 0.023 Uiso 1 1 calc R
C11 C 0.21679(19) 0.04393(12) 0.3060(2) 0.0215(6) Uani 1 1 d .
H11 H 0.1682 0.0274 0.3159 0.026 Uiso 1 1 calc R
C12 C 0.24711(17) 0.05102(12) 0.1906(3) 0.0180(5) Uani 1 1 d .
H12 H 0.2196 0.0390 0.1221 0.022 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'
V V 0.3005 0.5294 '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
O1 Cu1 O1 178.06(11) 2_655 .
O1 Cu1 N2 89.03(6) 2_655 1_554
O1 Cu1 N2 89.03(6) . 1_554
O1 Cu1 N1 90.97(6) 2_655 .
O1 Cu1 N1 90.97(6) . .
N2 Cu1 N1 180.0 1_554 .
O5 V1 O4 108.25(10) . .
O5 V1 O3 111.56(10) . .
O4 V1 O3 108.00(9) . .
O5 V1 O2 112.50(10) . 3
O4 V1 O2 111.81(9) . 3
O3 V1 O2 104.66(9) . 3
O1 P1 O2 111.33(11) . .
O1 P1 O3 113.12(10) . .
O2 P1 O3 107.40(11) . .
O1 P1 C7 111.44(11) . .
O2 P1 C7 105.88(11) . .
O3 P1 C7 107.28(12) . .
P1 O1 Cu1 140.15(12) . .
P1 O2 V1 141.06(12) . 11_454
P1 O3 V1 136.61(11) . .
C1 N1 C1 118.8(3) 2_655 .
C1 N1 Cu1 120.58(16) 2_655 .
C1 N1 Cu1 120.58(16) . .
C6 N2 C6 117.9(3) 2_655 .
C6 N2 Cu1 121.03(16) 2_655 1_556
C6 N2 Cu1 121.03(16) . 1_556
N1 C1 C2 122.1(3) . .
C1 C2 C3 119.3(3) . .
C2 C3 C2 118.1(3) 2_655 .
C2 C3 C4 120.93(16) 2_655 .
C2 C3 C4 120.94(16) . .
C5 C4 C5 118.3(3) . 2_655
C5 C4 C3 120.85(16) . .
C5 C4 C3 120.85(16) 2_655 .
C6 C5 C4 118.9(3) . .
N2 C6 C5 122.9(2) . .
C12 C7 C8 119.8(2) . .
C12 C7 P1 119.1(2) . .
C8 C7 P1 120.9(2) . .
C9 C8 C7 119.9(2) . .
C10 C9 C8 119.8(3) . .
C11 C10 C9 120.4(3) . .
C10 C11 C12 120.2(3) . .
C11 C12 C7 119.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9486(18) 2_655
Cu1 O1 1.9486(18) .
Cu1 N2 2.009(3) 1_554
Cu1 N1 2.017(3) .
V1 O5 1.607(2) .
V1 O4 1.6268(19) .
V1 O3 1.8607(18) .
V1 O2 1.8654(19) 3
P1 O1 1.4975(19) .
P1 O2 1.5380(19) .
P1 O3 1.5502(18) .
P1 C7 1.790(3) .
O2 V1 1.8654(19) 11_454
N1 C1 1.346(3) 2_655
N1 C1 1.346(3) .
N2 C6 1.341(3) 2_655
N2 C6 1.341(3) .
N2 Cu1 2.009(3) 1_556
C1 C2 1.382(4) .
C2 C3 1.395(3) .
C3 C2 1.395(3) 2_655
C3 C4 1.480(4) .
C4 C5 1.392(3) .
C4 C5 1.392(3) 2_655
C5 C6 1.389(4) .
C7 C12 1.395(4) .
C7 C8 1.399(4) .
C8 C9 1.395(4) .
C9 C10 1.391(4) .
C10 C11 1.381(4) .
C11 C12 1.394(4) .
