Cu(I), Co(II) and Fe(II) coordination polymers with pyrazine and benzoate as ligands. Spin crossover, spin canting and metamagnetism phenomena.
Amo-Ochoa, Pilar; Castillo, Oscar; Zamora, Félix; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13453–13460; doi:10.1039/c3dt50596k

data_7023048
_publ_section_title
;
 Cu(I), Co(II) and Fe(II) coordination polymers with pyrazine and benzoate
 as ligands. Spin crossover, spin canting and metamagnetism phenomena.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13453
_journal_page_last               13460
_journal_paper_doi               10.1039/c3dt50596k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'2(C16 H16 Cu2 N8), 3(C7 H6 O2), 4(Cl1 O4), H2 O'
_chemical_formula_sum            'C53 H52 Cl4 Cu4 N16 O23'
_chemical_formula_weight         1677.08
_chemical_name_systematic
;
Poly[[tetrakis(mu-pyrazine-KN:KN')dicopper(I)]
diperchlorate-benzoic acid-water (1/1/1)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.301(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.837(3)
_cell_length_b                   18.131(4)
_cell_length_c                   17.561(5)
_cell_measurement_reflns_used    17241
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.43
_cell_measurement_theta_min      3.56
_cell_volume                     3343.6(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17241
_diffrn_reflns_theta_full        69.43
_diffrn_reflns_theta_max         69.43
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+3.9932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                4725
_reflns_number_total             6026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50596k.txt
_cod_data_source_block           compound-2
_cod_original_cell_volume        3343.4(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7023048