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_4500426
_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         'C14 H12 Co N4 O2'
_chemical_formula_sum            'C14 H12 Co N4 O2'
_chemical_formula_weight         327.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-03-30T15:00:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.34(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.394(6)
_cell_length_b                   4.8590(15)
_cell_length_c                   18.591(7)
_cell_measurement_reflns_used    1117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.21
_cell_volume                     1465.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5234
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.8063
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Modified Coppens code (Crystallographic Computing, 1970)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      1.52
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                648
_reflns_number_total             1397
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg1015324_si_002.cif
_cod_data_source_block           concobpa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4500426