[Co(H~2~O)~6~]{[Co(C~4~H~4~N~2~)(H~2~O)~2~][V~2~O~2~(pmida)~2~]}·2H~2~O [H~4~pmida is <i>N</i>-(phosphonomethyl)iminodiacetic acid]: the first two-dimensional hybrid framework containing [V~2~O~2~(pmida)~2~]^4{-^} building blocks
Almeida Paz, Filipe A.; Shi, Fa-Nian; Mafra, Luis; Makal, Anna; Wozniak, Krysztof; Trindade, Tito; Klinowski, Jacek; Rocha, João; Acta Crystallographica Section E 61 (2005) m1628–m1632; doi:10.1107/S1600536805023263

data_2206404
_publ_section_title
;[Co(H~2~O)~6~]{[Co(C~4~H~4~N~2~)(H~2~O)~2~][V~2~O~2~(pmida)~2~]}&#x00B7;2H~2~O
 [H~4~pmida is <i>N</i>-(phosphonomethyl)iminodiacetic acid]: the first
 two-dimensional hybrid framework containing [V~2~O~2~(pmida)~2~]^4{-^}
 building blocks
;
_journal_coeditor_code           CV6554
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1628
_journal_page_last               m1632
_journal_paper_doi               10.1107/S1600536805023263
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H20 Co N4 O18 P2 V2, Co H12 O6, 2H2 O'
_chemical_formula_moiety         'C14 H20 Co N4 O18 P2 V2, Co H12 O6, 2H2 O'
_chemical_formula_sum            'C14 H36 Co2 N4 O26 P2 V2'
_chemical_formula_weight         958.15
_chemical_name_systematic
;
polymeric hexaaquacobalt(II) diaquadioxodi-\m~2~-pyrazine-
bis[\m~3~-N-(phosphonomethyl)iminodiacetato]cobaltdivanadium
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
_cell_angle_alpha                93.79(3)
_cell_angle_beta                 103.21(3)
_cell_angle_gamma                104.21(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2200(14)
_cell_length_b                   10.140(2)
_cell_length_c                   12.080(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2
_cell_volume                     827.6(3)
_computing_cell_refinement       'CrysAlis RED (Kuma, 1999)'
_computing_data_collection       'CrysAlis CCD (Kuma, 1999)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1024x1024
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14552
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_interval_time  15min
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.72391
_exptl_absorpt_correction_T_min  0.35421
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.462
_refine_ls_extinction_coef       0.0134(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0369P)^2^+0.2906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                3510
_reflns_number_total             3994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6554.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 
;
_cod_database_code               2206404
_cod_database_fobs_code          2206404