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_7017310
_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
'C28 H52 Co N4 O6, 2(C14 H22 Br3 Co N2 O), 2(H2 O)'
_chemical_formula_sum            'C56 H100 Br6 Co3 N8 O10'
_chemical_formula_weight         1701.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                92.503(4)
_cell_angle_beta                 91.003(3)
_cell_angle_gamma                91.025(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8031(3)
_cell_length_b                   11.8076(5)
_cell_length_c                   15.7629(7)
_cell_measurement_reflns_used    10157
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7024
_cell_measurement_theta_min      5.0751
_cell_volume                     1822.23(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23039
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.78
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             863
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.656
_refine_diff_density_min         -4.362
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         12016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.1057
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3458
_refine_ls_wR_factor_ref         0.3707
_reflns_number_gt                7521
_reflns_number_total             12016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10991j.txt
_cod_data_source_block           shelxl2
_cod_original_cell_volume        1822.23(12)
_cod_database_code               7017310