Hydrothermal syntheses and crystal structures of two-dimensional (2D) layered vanadium oxide complexes: M(bipy)(H2O)V2O6 (M = Ni, Co, bipy = bipyridine) and [Ni(bipy)2V6O17]
Cai-Ming Liu; Song Gao; Huai-Ming Hu; Xianglin Jin; Hui-Zhong Kou; Journal of the Chemical Society, Dalton Transactions  (2002) 598–601; doi:10.1039/B105700F

data_7702287
_publ_section_title
;
 Hydrothermal syntheses and crystal structures of two-dimensional (2D)
 layered vanadium oxide complexes: M(bipy)(H2O)V2O6 (M = Ni, Co, bipy =
 bipyridine) and [Ni(bipy)2V6O17]
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              598
_journal_page_last               601
_journal_paper_doi               10.1039/B105700F
_journal_year                    2002
_chemical_formula_sum            'C10 H10 N2 Ni O7 V2'
_chemical_formula_weight         430.79
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.171(2)
_cell_length_b                   10.514(2)
_cell_length_c                   14.339(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1382.6(5)
_computing_cell_refinement
;
Molecular Structure Corpration(1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA
;
_computing_data_collection
;
Molecular Structure Corporation(1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA
;
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1997)'
_computing_molecular_graphics
;
Interactive Molecular Graphics XP, Version 4.2 for MSDOS (1990), 
Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Dscillation
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1646
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_T_max  1.2394
_exptl_absorpt_correction_T_min  0.6211
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_coef       0.0132(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1646
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0171
_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^)+(0.0146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0372
_reflns_number_gt                1580
_reflns_number_total             1646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105700f.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7702287