Structural, Spectroscopic, and Magnetic Characterization of the Coordination Polymers [MII(NCS)2(bpe)2]·3H2O·2C2H6SO [M = Co, Ni; bpe = 1,2-Bis(4-pyridyl)ethylene]. Two Interpenetrated Porous Networks
Callejo, Lorena M.; de la Pinta, Noelia; Madariaga, Gotzon; Fidalgo, Luz; Lezama, Luis; Cortés, Roberto; Crystal Growth & Design 10 (2010) 4874–; doi:10.1021/cg100919a

data_4502049
_publ_section_title
;
 Structural, Spectroscopic, and Magnetic Characterization of the
 Coordination Polymers [MII(NCS)2(bpe)2]&#x00B7;3H2O&#x00B7;2C2H6SO [M =
 Co, Ni; bpe = 1,2-Bis(4-pyridyl)ethylene]. Two Interpenetrated Porous
 Networks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4874
_journal_paper_doi               10.1021/cg100919a
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C26 H20 N6 Ni S2, 4(C O0.50 S0.50), 3(O)'
_chemical_formula_sum            'C30 H20 N6 Ni O5 S4'
_chemical_formula_weight         731.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.6228(19)
_cell_length_b                   15.6228(19)
_cell_length_c                   15.732(2)
_cell_measurement_reflns_used    3436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.90
_cell_volume                     3839.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15330
_diffrn_reflns_theta_full        24.68
_diffrn_reflns_theta_max         24.68
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      1.300
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1558
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                786
_reflns_number_total             1558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100919a_si_002.cif
_cod_data_source_block           286ni
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4502049