Layered vanadyl (IV) nitroprusside: Magnetic interaction through a network of hydrogen bonds
Gil, D.M.; Osiry, H.; Pomiro, F.; Varetti, E.L.; Carbonio, R.E.; Alejandro, R.R.; Ben Altabef, A.; Reguera, E.; Journal of Solid State Chemistry 239 (2016) 159–164; doi:10.1016/j.jssc.2016.04.025

data_1561459
_publ_section_title
;
 Layered vanadyl (IV) nitroprusside: Magnetic interaction through a
 network of hydrogen bonds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              159
_journal_page_last               164
_journal_paper_doi               10.1016/j.jssc.2016.04.025
_journal_volume                  239
_journal_year                    2016
_chemical_formula_sum            'C5 H4 Fe N6 O4 V'
_chemical_formula_weight         318.90
_chemical_name_common            VO[Fe(CN)5NO]2H2O
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.1804(2)
_cell_length_b                   10.4935(1)
_cell_length_c                   7.1722(8)
_cell_measurement_reflns_used    486
_cell_measurement_temperature    298
_cell_volume                     1067.24(12)
_computing_cell_refinement       'FULLPROF (Carvajal, 2013)'
_computing_data_collection       'D8 ADVANCE BRUKER'
_computing_data_reduction        'FULLPROF (Carvajal, 2013)'
_computing_molecular_graphics    'DIAMOND (Branderbug, 2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'FULLPROF (Carvajal, 2013)'
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008) and EXPO2013 (Altomare et al., 2013)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'D8 Advanced'
_diffrn_measurement_method       'Bragg Brentano'
_diffrn_radiation_monochromator  Germanium
_diffrn_radiation_source         Cooper
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_number            270
_exptl_absorpt_coefficient_mu    18.441
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_description       powder
_exptl_crystal_F_000             612
_pd_char_colour                  green
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        5801
_pd_proc_info_excluded_regions   0
_pd_proc_ls_background_function
;
Linear interpolation between a set background points with refinable heights
;
_pd_proc_ls_pref_orient_corr     'March-Dollase Multiaxial function'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        7.1528
_pd_proc_ls_prof_wR_expected     6.7264
_pd_proc_ls_prof_wR_factor       10.3173
_refine_ls_goodness_of_fit_all   1.532
_refine_ls_number_constraints    0
_refine_ls_number_parameters     96
_refine_ls_number_reflns         924
_refine_ls_number_restraints     8
_refine_ls_R_factor_gt           0.0922
_refine_ls_R_I_factor            9.6410
_refine_ls_wR_factor_ref         0.127
_reflns_number_total             1582
_cod_data_source_file            JSSC-2016-239-159.cif
_cod_data_source_block           new
_cod_original_formula_sum        'C5 Fe H4 N6 O4 V'
_cod_database_code               1561459