Magneto-structural studies of two new cobalt(ii)-N,N-diisobutylisonicotinamide compounds: [CoLCl(2)](n) and [Co(L)(2)(H(2)O)(4)][CoLBr(3)](2)·2H(2)O.
Singh Pannu, Ajay Pal; Kapoor, Pratibha; Hundal, Geeta; Kapoor, Ramesh; Corbella, Montserrat; Aliaga-Alcalde, Núria; Singh Hundal, Maninder; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12560–12569; doi:10.1039/c1dt10991j

data_7017309
_publ_section_title
;
 Magneto-structural studies of two new
 cobalt(ii)-N,N-diisobutylisonicotinamide compounds: [CoLCl(2)](n) and
 [Co(L)(2)(H(2)O)(4)][CoLBr(3)](2)&#x00B7;2H(2)O.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12560
_journal_page_last               12569
_journal_paper_doi               10.1039/c1dt10991j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C14 H22 Cl2 Co N2 O'
_chemical_formula_sum            'C14 H22 Cl2 Co N2 O'
_chemical_formula_weight         364.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 109.658(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3915(4)
_cell_length_b                   7.3850(3)
_cell_length_c                   13.1072(4)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     856.08(6)
_computing_cell_refinement       'CAD4 Express Software (Enraf-Nonius)'
_computing_data_collection       'CAD4 Express Software (Enraf-Nonius)'
_computing_data_reduction        'CAD4 Express Software (Enraf-Nonius)'
_computing_molecular_graphics    ' ORTEP3 for Windows (Farrugia,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Nonius kappa CCD2000'
_diffrn_measurement_method       '\w 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3327
_diffrn_reflns_theta_full        64.76
_diffrn_reflns_theta_max         64.76
_diffrn_reflns_theta_min         3.58
_diffrn_standards_interval_count 100
_exptl_absorpt_coefficient_mu    10.701
_exptl_absorpt_correction_T_max  0.238
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'R. H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1771
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.1513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                1751
_reflns_number_total             1771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10991j.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7017309