Modified Hydrothermal Reaction (MHT) for CoV2O6.4H2O Nanowire formation and its transformation to CoV2O6.2H2O Single-crystal for antiferromagnetic ordering and spin-flop
Mondal, Chanchal; Sasmal, Anup Kumar; Yusuf, Seikh M.; Mukadam, Mayuresh; Pal, Jaya; Ganguly, Mainak; Pal, T.; RSC Adv.  (2014) –; doi:10.1039/C4RA09976A

data_7218598
_publ_section_title
;
 Modified Hydrothermal Reaction (MHT) for CoV2O6.4H2O Nanowire formation
 and its transformation to CoV2O6.2H2O Single-crystal for
 antiferromagnetic ordering and spin-flop
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA09976A
_journal_year                    2014
_chemical_formula_moiety         CoH4O8V2
_chemical_formula_sum            'Co H4 O8 V2'
_chemical_formula_weight         292.84
_chemical_melting_point          ???
_chemical_name_common            cobaltvanadate
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   5.5647(2)
_cell_length_b                   10.6870(5)
_cell_length_c                   11.8501(5)
_cell_measurement_reflns_used    1060
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.26
_cell_measurement_theta_min      2.57
_cell_volume                     704.72(5)
_computing_cell_refinement       'Apex 2, Bruker Kappa'
_computing_data_collection       'Apex 2, Bruker Kappa'
_computing_data_reduction        'Apex 2, Bruker Kappa'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker Kappa apex 2'
_diffrn_measurement_method       'Difference Vectors'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9392
_diffrn_reflns_theta_full        31.26
_diffrn_reflns_theta_max         31.26
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    3.637
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular-shaped
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0183(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.9946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                1108
_reflns_number_total             1137
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra09976a2.cif
_cod_data_source_block           akb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7218598