Ferromagnetic End-to-End Azides and Tetrahedral Cobalt: Unusual Findings in the M-BPA-Pseudohalide2System
De la Pinta, Noelia; Fidalgo, M. Luz; Lezama, Luis; Madariaga, Gotzon; Callejo, Lorena; Cortés, Roberto; Crystal Growth & Design 11 (2011) 1310–; doi:10.1021/cg1015324

data_4500427
_publ_section_title
;
 Ferromagnetic End-to-End Azides and Tetrahedral Cobalt: Unusual Findings
 in the M-BPA-Pseudohalide2System
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1310
_journal_paper_doi               10.1021/cg1015324
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C12 H12 Cu N8'
_chemical_formula_sum            'C12 H12 Cu N8'
_chemical_formula_weight         331.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-03-16T14:28:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.04(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.993(8)
_cell_length_b                   13.395(9)
_cell_length_c                   10.502(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.790
_cell_measurement_theta_min      6.622
_cell_volume                     1351.0(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.463
_diffrn_measured_fraction_theta_max 0.463
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3564
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.29
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.0135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                970
_reflns_number_total             1819
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg1015324_si_002.cif
_cod_data_source_block           cubpan3-beta
_cod_original_cell_volume        1351.0(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4500427