Magnetic order and enhanced exchange in the quasi-one-dimensional molecule-based antiferromagnet Cu(NO<sub>3</sub>)<sub>2</sub>(pyz)<sub>3</sub>.
Huddart, Benjamin M.; Brambleby, Jamie; Lancaster, Tom; Goddard, Paul A.; Xiao, Fan; Blundell, Stephen J.; Pratt, Francis L.; Singleton, John; Macchi, Piero; Scatena, Rebecca; Barton, Alyssa M.; Manson, Jamie L.; Physical chemistry chemical physics : PCCP 21 (2019) 1014–1018; doi:10.1039/c8cp07160h

data_7231995
_publ_section_title
;
 Magnetic order and enhanced exchange in the quasi-one-dimensional
 molecule-based antiferromagnet
 Cu(NO<sub>3</sub>)<sub>2</sub>(pyz)<sub>3</sub>.
;
_journal_issue                   3
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              1014
_journal_page_last               1018
_journal_paper_doi               10.1039/c8cp07160h
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C12 H12 Cu1 N8 O6'
_chemical_formula_sum            'C12 H12 Cu N8 O6'
_chemical_formula_weight         427.85
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-12-11 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                93.815(4)
_cell_angle_beta                 111.477(5)
_cell_angle_gamma                112.513(5)
_cell_formula_units_Z            1
_cell_length_a                   6.8023(3)
_cell_length_b                   7.2850(4)
_cell_length_c                   9.2846(5)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.0650
_cell_measurement_theta_min      2.4080
_cell_volume                     383.91(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6378
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.148
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       prism
_exptl_crystal_F_000             217
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0235P)^2^+0.2767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1723
_reflns_number_total             1737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp07160h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7231995.cif.'
_cod_original_formula_sum        'C12 H12 Cu1 N8 O6'
_cod_database_code               7231995
_oxdiff_exptl_absorpt_empirical_full_min 0.682
_oxdiff_exptl_absorpt_empirical_full_max 1.596
_shelxl_version_number           2013-4
_shelx_res_checksum              13303