Syntheses, structures and magnetic properties of two neutral coordination polymers of cobalt(II) containing a tailored aromatic diamine and pseudohalides as bridging units: Control of dimensionality by varying pseudohalide
Sumitava Khan; Subhasis Roy; Kishalay Bhar; Rajarshi Ghosh; Chia-Her Lin; Joan Ribas; Barindra Kumar Ghosh; Inorganica Chimica Acta 398 (2013) 40–45; doi:10.1016/j.ica.2012.12.009

data_1513195
_publ_section_title
;
 Syntheses, structures and magnetic properties of two neutral coordination
 polymers of cobalt(II) containing a tailored aromatic diamine and
 pseudohalides as bridging units: Control of dimensionality by varying
 pseudohalide
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              40
_journal_page_last               45
_journal_paper_doi               10.1016/j.ica.2012.12.009
_journal_volume                  398
_journal_year                    2013
_chemical_formula_moiety         'C12 H12 Co N8'
_chemical_formula_sum            'C12 H12 Co N8'
_chemical_formula_weight         327.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.4890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0040(2)
_cell_length_b                   5.44380(10)
_cell_length_c                   10.4886(2)
_cell_measurement_reflns_used    3005
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1245
_cell_measurement_theta_min      3.6482
_cell_volume                     637.76(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5899
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.8766
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0404P)^2^+0.2580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1225
_reflns_number_total             1562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-398-40-45-2.cif
_cod_data_source_block           co10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1513195