Anhydrous polymeric zinc(II) pentanoate
Taylor, Richard A.; Ellis, Henry A.; Acta Crystallographica Section E 64 (2008) m895–; doi:10.1107/S1600536808008283

data_2218629
_publ_section_title
;
 Anhydrous polymeric zinc(II) pentanoate
;
_journal_coeditor_code           CF2188
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m895
_journal_paper_doi               10.1107/S1600536808008283
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C5 H9 O2)2]'
_chemical_formula_moiety         'C10 H18 O4 Zn'
_chemical_formula_sum            'C10 H18 O4 Zn'
_chemical_formula_weight         267.63
_chemical_melting_point          425.5
_chemical_name_common            'zinc(II) pentanoate'
_chemical_name_systematic
;
poly[di-\m-pentanoato-zinc(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.256(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.389(2)
_cell_length_b                   4.7820(10)
_cell_length_c                   29.126(7)
_cell_measurement_reflns_used    7493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.16
_cell_volume                     1267.4(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006) and DIAMOND (Bergerhoff <i>et
al.</i>,
1996)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 105
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku R-AXIS IIC image-plate'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7493
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin block'
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0408P)^2^+3.0707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                1965
_reflns_number_total             2125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cf2188.cif
_cod_data_source_block           I
_cod_original_cell_volume        1267.5(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2218629
_cod_database_fobs_code          2218629