Crystal structure of bis(μ-<i>N</i>-hydroxypicolinamidato)bis[bis(<i>N</i>-hydroxypicolinamide)sodium]
Safyanova, Inna S.; Ohui, Kateryna A.; Omelchenko, Irina V.; Acta Crystallographica Section E 73 (2017) 24–27; doi:10.1107/S2056989016019095

data_2241978
_publ_section_title
;
 Crystal structure of
 bis(\m-<i>N</i>-hydroxypicolinamidato)bis[bis(<i>N</i>-hydroxypicolinamide)sodium]
;
_journal_coeditor_code           XU5895
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              24
_journal_page_last               27
_journal_paper_doi               10.1107/S2056989016019095
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Na2 (C6 H5 N2 O2)2 (C6 H6 N2 O2)4]'
_chemical_formula_moiety         'C36 H34 N12 Na2 O12'
_chemical_formula_sum            'C36 H34 N12 Na2 O12'
_chemical_formula_weight         872.73
_chemical_name_systematic
Bis(\m-<i>N</i>-hydroxypicolinamidato)bis[bis(<i>N</i>-hydroxypicolinamide)sodium]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.618(6)
_cell_angle_beta                 102.741(6)
_cell_angle_gamma                113.902(7)
_cell_formula_units_Z            1
_cell_length_a                   9.7997(7)
_cell_length_b                   10.0959(7)
_cell_length_c                   11.0401(8)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.5770
_cell_measurement_theta_min      3.2230
_cell_volume                     948.02(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12244
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0618P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                3066
_reflns_number_total             5514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5895sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        948.02(13)
_cod_database_code               2241978
_cod_database_fobs_code          2241978
_shelx_hkl_checksum              35013
_shelx_res_checksum              2165