Synthesis and coordination chemistry of a water-soluble verdazyl radical. structures and magnetic properties of M(H2O)2(vdCO2)2??2H2O (M = Co, Ni; vdCO2 = 1,5-dimethyl-6-oxo-verdazyl-3-carboxylate)
Barclay, Tosha M.; Hicks, Robin G.; Lemaire, Martin T.; Thompson, Laurence K.; Xu, Zhiqiang; Chemical Communications  (2002) 1688–; doi:10.1039/b204851e

data_7114158
_publ_section_title
;
 Synthesis and coordination chemistry of a water-soluble verdazyl radical.
 structures and magnetic properties of M(H2O)2(vdCO2)2??2H2O (M = Co, Ni;
 vdCO2 = 1,5-dimethyl-6-oxo-verdazyl-3-carboxylate)
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1688
_journal_paper_doi               10.1039/b204851e
_journal_year                    2002
_chemical_formula_sum            'C10 H20 N8 Ni O10'
_chemical_formula_weight         471.05
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.450(3)
_cell_angle_beta                 84.058(3)
_cell_angle_gamma                79.127(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1957(18)
_cell_length_b                   9.4812(19)
_cell_length_c                   10.539(2)
_cell_measurement_temperature    293(2)
_cell_volume                     895.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6814
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.156
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.1122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                2369
_reflns_number_total             3146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204851e.txt
_cod_data_source_block           rhnicara
_cod_original_cell_volume        895.9(3)
_cod_database_code               7114158