2,2′-Bipyridine Zn(ii) complexes: effect of the 4,4′ substituents on the crystalline solid state properties
Yadav, Yogesh J.; Mastropietro, Teresa F.; Szerb, Elisabeta Ildyko; Talarico, Anna Maria; Pirillo, Sante; Pucci, Daniela; Crispini, Alessandra; Ghedini, Mauro; New Journal of Chemistry 37 (2013) 1486–; doi:10.1039/c3nj40829a

data_7053210
_publ_section_title
;
 2,2&#x2032;-Bipyridine Zn(ii) complexes: effect of the 4,4&#x2032;
 substituents on the crystalline solid state properties
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1486
_journal_paper_doi               10.1039/c3nj40829a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety
'C36 H36 N6 O6 Zn, 0.5(C12 H12 N2 O2), 2(F6 P), O'
_chemical_formula_sum            'C42 H46 F12 N7 O8 P2 Zn'
_chemical_formula_weight         1132.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.239(7)
_cell_angle_beta                 88.188(7)
_cell_angle_gamma                76.637(7)
_cell_formula_units_Z            2
_cell_length_a                   12.0842(18)
_cell_length_b                   14.630(2)
_cell_length_c                   14.997(2)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.02
_cell_measurement_theta_min      2.17
_cell_volume                     2391.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            103631
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.012(3)
_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   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.3031
_reflns_number_gt                6787
_reflns_number_total             9640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj40829a.txt
_cod_data_source_block           (1a)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7053210