Methylpyrazole-Capped Two-Dimensional Supramolecular M(II) (M = Mn, Ni, Co) Assemblies Constructed by Covalent and Noncovalent Interactions: Uncommon Coordination Modes of Methylpyrazoles and Magnetic Properties
Choi, Da Hye; Yoon, Jung Hee; Lim, Jeong Hak; Kim, Hyoung Chan; Hong, Chang Seop; Inorganic Chemistry 45 (2006) 5947–5952; doi:10.1021/ic060429c

data_4332477
_publ_section_title
;
 Methylpyrazole-Capped Two-Dimensional Supramolecular M(II) (M = Mn, Ni,
 Co) Assemblies Constructed by Covalent and Noncovalent
 Interactions:&#x00A0; Uncommon Coordination Modes of Methylpyrazoles and
 Magnetic Properties
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5947
_journal_page_last               5952
_journal_paper_doi               10.1021/ic060429c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C8 H12 N7 Ni0.5'
_chemical_formula_weight         235.60
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.954(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0340(17)
_cell_length_b                   9.0935(7)
_cell_length_c                   14.314(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1118.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2000
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.902
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1237P)^2^+0.3585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                1772
_reflns_number_total             1898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060429csup2.cif
_cod_data_source_block           nin3
_cod_original_cell_volume        1118.7(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C8 H12 N7 Ni0.50'
_cod_database_code               4332477