Crystal structure of tris(N-nitroso-N-oxyanilino-κ2 O, O′) oxidoniobium(V), C18H15N6O7Nb
Belay, Alebel N.; Koen, Renier; Venter, Johan A.; Drost, Ruben M.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 513–515; doi:10.1515/ncrs-2015-0172

data_8106926
_publ_section_title
;
 Crystal structure of tris(N-nitroso-N-oxyanilino-\k2 O, O&#x2032;)
 oxidoniobium(V), C18H15N6O7Nb
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              513
_journal_page_last               515
_journal_paper_doi               10.1515/ncrs-2015-0172
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C18 H15 N6 Nb O7'
_chemical_formula_sum            'C18 H15 N6 Nb O7'
_chemical_formula_weight         520.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.000
_cell_angle_beta                 92.198(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.070(4)
_cell_length_b                   10.165(3)
_cell_length_c                   15.109(4)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.42
_cell_volume                     2005.9(10)
_computing_cell_refinement       'Saint-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND 3.0c (Brandenburg & Putz, 2004)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35221
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.847
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              Graphite
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.769
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.327
_refine_diff_density_max         2.371
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+2.1068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4171
_reflns_number_total             4825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0172_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2005.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106926
_shelxl_version_number           2013-3
_shelx_res_checksum              64735
_shelx_hkl_checksum              57956
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n