Two one-dimensional zinc(II) coordination polymers: <i>catena</i>-poly[[bis(pentane-2,4-dionato-κ^2^<i>O</i>,<i>O</i>')zinc]-μ-1,4-bis(<i>x</i>-pyridyl)-2,3-diazabuta-1,3-diene] (<i>x</i> = 3, 4)
Juan Granifo; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 62 (2006) m56–m59; doi:10.1107/S0108270106000540

data_2014412
_publ_section_title
;Two one-dimensional zinc(II) coordination polymers:
 <i>catena</i>-poly[[bis(pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')zinc]-\m-1,4-bis(<i>x</i>-pyridyl)-2,3-diazabuta-1,3-diene]
 (<i>x</i> = 3, 4)
;
_journal_coeditor_code           SQ3002
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m56
_journal_page_last               m59
_journal_paper_doi               10.1107/S0108270106000540
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C5 H7 O2)2 (C12 H10 N4)]'
_chemical_formula_moiety         'C22 H24 N4 O4 Zn'
_chemical_formula_sum            'C22 H24 N4 O4 Zn'
_chemical_formula_weight         473.82
_chemical_name_systematic
;
catena-poly[[bis(pentane-2,4-dionato-\k^2^O,O')zinc]-\m-
1,4-bis(4-pyridyl)-2,3-diazabuta-1,3-diene]
;
_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                84.282(2)
_cell_angle_beta                 72.332(2)
_cell_angle_gamma                89.558(2)
_cell_formula_units_Z            1
_cell_length_a                   6.3525(8)
_cell_length_b                   9.0459(11)
_cell_length_c                   10.3907(12)
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      3.34
_cell_volume                     565.94(12)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 2000 or 1994?)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                2293
_reflns_number_total             2409
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3002.cif
_cod_data_source_block           I
_cod_database_code               2014412