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_4311833
_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 Zn][Cl O4]2[H2 O]4'
_chemical_formula_sum            'C40 H36 Cl2 N8 O12 Zn'
_chemical_formula_weight         957.04
_chemical_name_systematic
;
bis-(2,2':6',2'':6'',2'''-quaterpyridine)-zinc diperchlorate tetraihydrate
;
_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                 107.54(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.233(6)
_cell_length_b                   8.0247(3)
_cell_length_c                   22.856(4)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.897
_cell_measurement_theta_min      2.665
_cell_volume                     4238.0(14)
_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 0.612
_diffrn_measured_fraction_theta_max 0.612
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3357
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.15
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.88680
_exptl_absorpt_correction_T_min  0.77781
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0006(5)
_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   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.440
_refine_ls_shift/su_mean         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1449P)^2^+9.5428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                2377
_reflns_number_total             2513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049595fsi20040326_074308_3.cif
_cod_data_source_block           znqtp
_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_cell_volume        4238.0(13)
_cod_database_code               4311833