Bis-qtpy (qtpy = 2,2':6',2'':6'',2'''-quaterpyridine) Metal Complexes, [M(qtpy)~2~]^2+^
Belli Dell'Amico, Daniela; Fausto Calderazzo; Matteo Curiardi; Luca Labella; Fabio Marchetti; Inorganic Chemistry 43 (2004) 5459–5465; doi:10.1021/ic049595f

data_4311832
_publ_contact_author
;
      Belli Dell Amico, Daniela 
      Dipartimento di Chimica e Chimica Industriale
      Universit\`a di Pisa
      Via Risorgimento,  35
      56126  Pisa
      Italy
;
_publ_contact_author_email       belli@dcci.unipi.it
_publ_contact_author_fax         39()0502219246
_publ_contact_author_phone       39()0502219206
_publ_section_title
;
 Bis-qtpy (qtpy = 2,2':6',2'':6'',2'''-quaterpyridine) Metal Complexes,
 [M(qtpy)~2~]^2+^
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5459
_journal_page_last               5465
_journal_paper_doi               10.1021/ic049595f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C40 H28 N8 Ni, 2(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C40 H36 Cl2 N8 Ni O12'
_chemical_formula_weight         950.38
_chemical_name_systematic
;
bis-(2,2':6',2'':6'',2'''-quaterpyridine)-nickel diperchlorate tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.353(8)
_cell_length_b                   8.1000(16)
_cell_length_c                   22.624(6)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.103
_cell_measurement_theta_min      2.705
_cell_volume                     4232(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Ital Structures XCS'
_computing_data_reduction        Darx2000
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WINGX-1.64 (Farrugia, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.609
_diffrn_measured_fraction_theta_max 0.609
_diffrn_measurement_device_type  'Ital Structures'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2465
_diffrn_reflns_theta_full        23.03
_diffrn_reflns_theta_max         23.03
_diffrn_reflns_theta_min         2.14
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.98889
_exptl_absorpt_correction_T_min  0.66766
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.429
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.004
_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          0.2699
_refine_ls_wR_factor_ref         0.2784
_reflns_number_gt                1756
_reflns_number_total             1795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049595fsi20040326_074308_2.cif
_cod_data_source_block           niqtp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C40 H36 Cl2 N8 O12 Ni'
_cod_database_code               4311832