A new hybrid organic‒inorganic chain: [(phen)Cu‒μ-(κ^2^<i>O</i>:<i>O</i>'-VP~2~O~10~H~3~)~2~‒Cu(phen)]~<i>n~</i>
Venegas-Yazigi, Diego; Vega, Andres; Valdes de la Barra, Karen; Saldias, Marianela; Le Fur, Eric; Acta Crystallographica Section C 68 (2012) m200–m202; doi:10.1107/S0108270112026005

data_2018553
_publ_section_title
;
 A new hybrid organic--inorganic chain:
 [(phen)Cu--\m-(\k^2^<i>O</i>:<i>O</i>'-VP~2~O~10~H~3~)~2~--Cu(phen)]~<i>n~</i>
;
_journal_coeditor_code           YP3013
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m200
_journal_page_last               m202
_journal_paper_doi               10.1107/S0108270112026005
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu V (H P O4) (H2 P O4) O2 (C12 H8 N2)]'
_chemical_formula_moiety         'C12 H11 Cu N2 O10 P2 V'
_chemical_formula_sum            'C12 H11 Cu N2 O10 P2 V'
_chemical_formula_weight         519.66
_chemical_name_systematic
;
poly[(dihydrogenphosphato-\k<i>O</i>)(\m~3~-hydrogenphosphato)di-\m-oxido-
(1,10-phenanthroline)copper(II)vanadium(V)]
;
_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           SHELXL97
_cell_angle_alpha                75.25(3)
_cell_angle_beta                 82.58(3)
_cell_angle_gamma                84.91(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2350(14)
_cell_length_b                   10.705(2)
_cell_length_c                   11.624(2)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      2.50
_cell_volume                     861.9(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics
;
SHELXTL-NT (Sheldrick, 2008) and ORTEPIII (Farrugia 1997)
;
_computing_publication_material  'SHELXTL-NT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-NT (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-NT (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16352
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0264
_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/[\s^2^(Fo^2^)+(0.0402P)^2^+1.0381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                2737
_reflns_number_total             3031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3013.cif
_cod_data_source_block           I
_cod_database_code               2018553
_cod_database_fobs_code          2018553