Synthesis and comparative study of Co(pym)(VO(3))(2) and [Co(H(2)O)(2)(VO(3))(2)]·2H(2)O.
Larrea, Edurne S.; Mesa, José L; Pizarro, José L; Fernández de Luis, Roberto; Rodríguez Fernández, Jesús; Rojo, Teófilo; Arriortua, María I; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14170–14179; doi:10.1039/c2dt31531a

data_7020425
_publ_section_title
;
 Synthesis and comparative study of Co(pym)(VO(3))(2) and
 [Co(H(2)O)(2)(VO(3))(2)]&#x00B7;2H(2)O.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14170
_journal_page_last               14179
_journal_paper_doi               10.1039/c2dt31531a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C4 H4 Co N2 O6 V2'
_chemical_formula_weight         336.9
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-09-05
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.899(5)
_cell_length_b                   9.8587(17)
_cell_length_c                   7.0513(10)
_cell_measurement_reflns_used    2036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0926
_cell_measurement_theta_min      2.8899
_cell_measurement_wavelength     0.71073
_cell_volume                     834.8(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    'PLATON (Spek, 1990), (Spek, 1998)'
_computing_publication_material  'ATOMS 6.2'
_computing_structure_refinement  'SHELXlL 97'
_computing_structure_solution    'SHELXS 97'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device       'Oxford Diffractio Xcalibur2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0180695683
_diffrn_orient_matrix_UB_12      -0.0278261743
_diffrn_orient_matrix_UB_13      0.0095869976
_diffrn_orient_matrix_UB_21      0.0071600023
_diffrn_orient_matrix_UB_22      -0.0654994704
_diffrn_orient_matrix_UB_23      -0.0197318667
_diffrn_orient_matrix_UB_31      0.0031923401
_diffrn_orient_matrix_UB_32      -0.0105336894
_diffrn_orient_matrix_UB_33      0.0982698434
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2722
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.22
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    4.164
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_density_meas      2.640(10)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       twin
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2158
_reflns_number_total             2722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31531a.txt
_cod_data_source_block           covpym
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-10
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_cod_database_code               7020425