New self-assembled one-dimensional nickel coordination polymers and hydrogen-bonded networks
Vujovic, Dejana; Raubenheimer, Helgard G.; Nassimbeni, Luigi R.; Dalton Transactions  (2003) 631–; doi:10.1039/b206638f

data_7011998
_publ_section_title
;
 New self-assembled one-dimensional nickel coordination polymers and
 hydrogen-bonded networks
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              631
_journal_paper_doi               10.1039/b206638f
_journal_year                    2003
_chemical_formula_moiety         Ni(NCS)2(C7H6N2)2.(C7H6N2)
_chemical_formula_sum            'C23 H18 N8 Ni S2'
_chemical_formula_weight         529.28
_chemical_melting_point          'DSC onset temperature = 230.7oC'
_chemical_name_common            none
_chemical_name_systematic
; 
catena-(bis(?2-4-aminobenzonitrile-N,N)-bis(thiocyanato-N)) nickel(II) 
4-aminobenzonitrile clathrate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.9030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.37110(10)
_cell_length_b                   13.2066(2)
_cell_length_c                   19.5217(3)
_cell_measurement_reflns_used    5476
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.32
_cell_volume                     2403.20(6)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics
'XSEED a graphical interface to SHELXL (1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'combination of phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5476
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.305
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+1.0889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                4387
_reflns_number_total             5476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206638f.txt
_cod_data_source_block           COMPOUND_4
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011998