Hybrid organic-inorganic connectivity of Nd<sup>III</sup>(pyrazine-N,N'-dioxide)[Co<sup>III</sup>(CN)<sub>6</sub>]<sup>3-</sup> coordination chains for creating near-infrared emissive Nd(iii) showing field-induced slow magnetic relaxation.
Chorazy, Szymon; Charytanowicz, Tomasz; Wang, Junhao; Ohkoshi, Shin-Ichi; Sieklucka, Barbara; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7870–7874; doi:10.1039/c8dt01464g

data_7046303
_publ_section_title
;
 Hybrid organic-inorganic connectivity of
 Nd<sup>III</sup>(pyrazine-N,N'-dioxide)[Co<sup>III</sup>(CN)<sub>6</sub>]<sup>3-</sup>
 coordination chains for creating near-infrared emissive Nd(iii) showing
 field-induced slow magnetic relaxation.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7870
_journal_page_last               7874
_journal_paper_doi               10.1039/c8dt01464g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C10 H12 Co N8 Nd O6, C2 H2 N O, 4(H2 O)'
_chemical_formula_sum            'C12 H22 Co N9 Nd O11'
_chemical_formula_weight         671.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-06-02T10:44:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-05-01 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                76.1670(10)
_cell_angle_beta                 75.0010(10)
_cell_angle_gamma                90.050(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5982(2)
_cell_length_b                   10.1946(2)
_cell_length_c                   14.0611(4)
_cell_measurement_reflns_used    17373
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.051
_cell_measurement_theta_min      2.251
_cell_measurement_wavelength     0.71073
_cell_volume                     1153.42(5)
_computing_data_collection       'APEX 3 (Bruker 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17373
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         2.251
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0
_reflns_number_gt                3604
_reflns_number_total             4073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01464g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7046303.cif.'
_cod_database_code               7046303
_shelx_res_checksum              44023