Comparative study of two chemically isostructural polymers: [Cu~2~(VO~2~)(HPO~4~)~2~(NO~3~)(bpy)~2~]·2H~2~O/H~3~PO~4~ (bpy is 2,2'-bipyridine)
Moreno, Yanko; Vega, Andrés; Spodine, Evgenia; Ushak, Esvetlana; Baggio, Ricardo; Acta Crystallographica Section C 60 (2004) m484–m488; doi:10.1107/S0108270104019687

data_2014455
_publ_section_title
;
 Comparative study of two chemically isostructural polymers:
 [Cu~2~(VO~2~)(HPO~4~)~2~(NO~3~)(bpy)~2~]&#x00B7;2H~2~O/H~3~PO~4~ (bpy
 is 2,2'-bipyridine)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m484
_journal_page_last               m488
_journal_paper_doi               10.1107/S0108270104019687
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu2 V (H P O4)2 (N O3) O2 (C10 H8 N2)2] , 2H2 O'
_chemical_formula_moiety         'C20 H18 Cu2 N5 O13 P2 V , 2H2 O'
_chemical_formula_sum            'C20 H22 Cu2 N5 O15 P2 V'
_chemical_formula_weight         812.39
_chemical_name_systematic
;
Poly[bis(2,2'-bipyridyl)bis(\m~3~-hydrogen
phosphato)nitrato-di-\m~2~oxo-dicopper(II)vanadium dihydrate]
;
_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                107.090(2)
_cell_angle_beta                 110.399(2)
_cell_angle_gamma                93.876(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5927(13)
_cell_length_b                   12.0359(15)
_cell_length_c                   12.1655(15)
_cell_measurement_reflns_used    2933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.19
_cell_measurement_theta_min      4.97
_cell_volume                     1364.3(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker 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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5669
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                3098
_reflns_number_total             4697
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1078.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014455
_cod_database_fobs_code          2014455