Compositional space diagrams and crystallization sequences in M/Bpa/NaVO3 (M = Ni, Co) systems. Physical properties of [{Ni(H2O)(Bpa)}(VO3)2]·2H2O and {Co(Bpa)}(VO3)2 3D hybrid vanadates
Fernández de Luis, Roberto; Urtiaga, M. Karmele; Mesa, José L.; Larrea, Edurne S.; Rojo, Teófilo; Arriortua, María I.; CrystEngComm 14 (2012) 6921–; doi:10.1039/c2ce25426c

data_7238484
_publ_section_title
;
 Compositional space diagrams and crystallization sequences in M/Bpa/NaVO3
 (M = Ni, Co) systems. Physical properties of
 [{Ni(H2O)(Bpa)}(VO3)2]&#x00B7;2H2O and {Co(Bpa)}(VO3)2 3D hybrid
 vanadates
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6921
_journal_paper_doi               10.1039/c2ce25426c
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H12 Co N2 O6 V2'
_chemical_formula_sum            'C12 H12 Co N2 O6 V2'
_chemical_formula_weight         441.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-03-12T10:03:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.214(11)
_cell_angle_beta                 93.028(11)
_cell_angle_gamma                106.597(18)
_cell_formula_units_Z            2
_cell_length_a                   8.4026(12)
_cell_length_b                   8.5005(11)
_cell_length_c                   11.1893(16)
_cell_measurement_reflns_used    8555
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      33.69
_cell_measurement_theta_min      2.66
_cell_measurement_wavelength     0.71073
_cell_volume                     761.6(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      ' 222 frames, detector distance = 70 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11512
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         33.34
_diffrn_reflns_theta_min         2.51
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.308
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
X-RED (Stoe & Cie, March 2001 Revision 1.22) and
X-SHAPE (Stoe & Cie, October 1999, Revision 1.06)
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            Brown
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      1.92(1)
_exptl_crystal_density_method    flotation'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0107P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                3887
_reflns_number_total             5642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25426c.txt
_cod_data_source_block           CoBpaV2O6_Ni(H2O)2bpe(V4O11)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        761.56(18)
_cod_database_code               7238484