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_2014413
_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(3-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                80.536(3)
_cell_angle_beta                 73.444(3)
_cell_angle_gamma                77.310(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8637(11)
_cell_length_b                   8.6257(14)
_cell_length_c                   9.9497(16)
_cell_measurement_reflns_used    1134
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      3.45
_cell_volume                     547.57(15)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.896
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                1898
_reflns_number_total             2379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3002.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014413