2,2′-Bi-1,6-naphthyridine metal complexes: a new ligand and a novel 2 ×2 inclined interpenetration of (4,4) nets or formation of helicoidal chains†
Wu, He-Ping; Janiak, Christoph; Uehlin, Lars; Klüfers, Peter; Mayer, Peter; Chemical Communications  (1998) 2637–; doi:10.1039/a807522k

data_7115257
_publ_section_title
;
 2,2&#x2032;-Bi-1,6-naphthyridine metal complexes: a new ligand and a
 novel 2 \\times 2 inclined interpenetration of (4,4) nets or formation of
 helicoidal chains&#x2020;
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2637
_journal_paper_doi               10.1039/a807522k
_journal_year                    1998
_chemical_compound_source        'crystal provided by C. Janiak, Uni FR'
_chemical_formula_moiety         '2(C16 N4 H10), 2(S C N), Cd'
_chemical_formula_sum            'C34 H20 Cd N10 S2'
_chemical_formula_weight         745.133
_chemical_name_common            Cd_BNP_KSCN_2941
_chemical_name_systematic
Bis-(2,2'-di(1,6-naphthyridine))-dithiocyanato-cadmium(II)
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Cd_bnp_SCN_c106_janiak
_audit_creation_date             05-Sep-98
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9537(13)
_cell_length_b                   16.0270(11)
_cell_length_c                   8.5477(6)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.5
_cell_volume                     3007.5(3)
_computing_cell_refinement       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_collection       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_reduction        'Stoe IPDS software (Darmstadt, Germany)'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal 
Ellipsoid
 Plot Program for Crystal Structure Illustrations, Oak Ridge National
 Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, 
Univ.
 Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg 
(Breisgau),
 Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 
version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
'SHELXS-97 (G. M. Sheldrick. University of G\"ottingen, Germany, 1997)'
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_collimation    '0.8 mm collimator'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19631
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRed, rev. 1.06, Stoe (Darmstadt, Germany)'
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.64567(16)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         .627
_refine_diff_density_min         -.582
_refine_diff_density_rms         .075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                1679
_reflns_number_total             1841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            807522k.txt
_cod_data_source_block           c106
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               7115257
_diffr_source_type               'Spellman DF4 Series'
_diffr_source_power              2.00_kW
_diffr_source_voltage            50_kV
_diffr_source_current            40_mA
_kl_diffrn_detector_area_phi_start 0.0
_kl_diffrn_detector_area_phi_end 283.2
_kl_diffrn_detector_area_phi_incr 0.8
_kl_diffrn_detector_area_expos_time 2.00_min
_kl_diffrn_detector_area_plate_dist 60.0_mm
_kl_diffrn_detector_area_eff_mos_spread 0.005
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 11
_kl_diffrn_detector_area_profile_max 23