#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/86/2218629.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218629
loop_
_publ_author_name
'Taylor, Richard A.'
'Ellis, Henry A.'
_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-μ-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 et al.,  2006) and DIAMOND (Bergerhoff et
al.,
1996)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  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       φ
_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/[σ²(Fo²)+(0.0408P)²+3.0707P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.7184(5) -0.3109(10) 0.19302(17) 0.0350(10) Uani d . 1
C C2 0.7780(6) -0.1602(11) 0.15666(19) 0.0456(13) Uani d . 1
H H2A 0.8636 -0.0544 0.1731 0.055 Uiso calc R 1
H H2B 0.7047 -0.0267 0.1407 0.055 Uiso calc R 1
C C3 0.8215(6) -0.3404(11) 0.11919(19) 0.0462(13) Uani d . 1
H H3A 0.8985 -0.4689 0.1346 0.055 Uiso calc R 1
H H3B 0.7374 -0.4503 0.1029 0.055 Uiso calc R 1
C C4 0.8750(7) -0.1677(13) 0.0835(2) 0.0571(15) Uani d . 1
H H4A 0.9595 -0.0591 0.1000 0.069 Uiso calc R 1
H H4B 0.7983 -0.0376 0.0686 0.069 Uiso calc R 1
C C5 0.9177(9) -0.3437(17) 0.0453(2) 0.081(2) Uani d . 1
H H5A 0.9946 -0.4712 0.0599 0.122 Uiso calc R 1
H H5B 0.9517 -0.2233 0.0239 0.122 Uiso calc R 1
H H5C 0.8338 -0.4473 0.0282 0.122 Uiso calc R 1
C C6 0.4620(5) 0.1354(11) 0.29619(18) 0.0405(12) Uani d . 1
C C7 0.5718(6) -0.0210(14) 0.3329(2) 0.0569(16) Uani d . 1
H H7A 0.6541 0.1024 0.3456 0.068 Uiso calc R 1
H H7B 0.6085 -0.1756 0.3176 0.068 Uiso calc R 1
C C8 0.5177(7) -0.1364(17) 0.3739(2) 0.0666(18) Uani d . 1
H H8A 0.4695 0.0125 0.3870 0.080 Uiso calc R 1
H H8B 0.4450 -0.2800 0.3621 0.080 Uiso calc R 1
C C9 0.6363(9) -0.258(2) 0.4128(3) 0.097(3) Uani d . 1
H H9A 0.7112 -0.1168 0.4237 0.116 Uiso calc R 1
H H9B 0.6817 -0.4123 0.4001 0.116 Uiso calc R 1
C C10 0.5825(11) -0.362(3) 0.4546(3) 0.139(4) Uani d . 1
H H10A 0.5363 -0.2109 0.4672 0.208 Uiso calc R 1
H H10B 0.6642 -0.4303 0.4787 0.208 Uiso calc R 1
H H10C 0.5128 -0.5099 0.4446 0.208 Uiso calc R 1
O O1 0.6932(4) -0.1838(7) 0.22800(13) 0.0486(9) Uani d . 1
O O2 0.6954(4) -0.5724(7) 0.18803(12) 0.0438(9) Uani d . 1
O O3 0.4976(4) 0.2344(7) 0.26038(12) 0.0431(8) Uani d . 1
O O4 0.3333(4) 0.1625(8) 0.30100(13) 0.0480(9) Uani d . 1
Zn Zn1 0.68833(6) 0.21140(11) 0.24407(2) 0.0358(2) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . . 120.5(4) ?
O1 C1 C2 . . 121.2(4) ?
O2 C1 C2 . . 118.4(4) ?
C1 C2 C3 . . 116.5(4) ?
C1 C2 H2A . . 108.2 ?
C3 C2 H2A . . 108.2 ?
C1 C2 H2B . . 108.2 ?
C3 C2 H2B . . 108.2 ?
H2A C2 H2B . . 107.3 ?
C4 C3 C2 . . 112.2(4) ?
C4 C3 H3A . . 109.2 ?
C2 C3 H3A . . 109.2 ?
C4 C3 H3B . . 109.2 ?
C2 C3 H3B . . 109.2 ?
H3A C3 H3B . . 107.9 ?
C3 C4 C5 . . 113.1(5) ?
C3 C4 H4A . . 109.0 ?
C5 C4 H4A . . 109.0 ?
C3 C4 H4B . . 109.0 ?
C5 C4 H4B . . 109.0 ?
H4A C4 H4B . . 107.8 ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
O4 C6 O3 . . 120.7(5) ?
O4 C6 C7 . . 119.0(5) ?
O3 C6 C7 . . 120.3(4) ?
C6 C7 C8 . . 116.2(5) ?
C6 C7 H7A . . 108.2 ?
C8 C7 H7A . . 108.2 ?
C6 C7 H7B . . 108.2 ?
C8 C7 H7B . . 108.2 ?
H7A C7 H7B . . 107.4 ?
C9 C8 C7 . . 114.0(6) ?
C9 C8 H8A . . 108.8 ?
C7 C8 H8A . . 108.8 ?
C9 C8 H8B . . 108.8 ?
C7 C8 H8B . . 108.8 ?
H8A C8 H8B . . 107.7 ?
C8 C9 C10 . . 113.7(7) ?
C8 C9 H9A . . 108.8 ?
C10 C9 H9A . . 108.8 ?
C8 C9 H9B . . 108.8 ?
C10 C9 H9B . . 108.8 ?
H9A C9 H9B . . 107.7 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C1 O1 Zn1 . . 133.1(3) ?
C1 O2 Zn1 . 1_545 117.8(3) ?
C6 O3 Zn1 . . 128.3(3) ?
C6 O4 Zn1 . 4_565 115.0(3) ?
O2 Zn1 O1 1_565 . 107.80(15) yes
O2 Zn1 O4 1_565 4_665 112.66(15) yes
O1 Zn1 O4 . 4_665 116.62(17) yes
O2 Zn1 O3 1_565 . 113.19(15) yes
O1 Zn1 O3 . . 100.89(15) yes
O4 Zn1 O3 4_665 . 105.21(14) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.258(6) ?
C1 O2 . 1.271(6) ?
C1 C2 . 1.498(6) ?
C2 C3 . 1.523(7) ?
C2 H2A . 0.970 ?
C2 H2B . 0.970 ?
C3 C4 . 1.506(7) ?
C3 H3A . 0.970 ?
C3 H3B . 0.970 ?
C4 C5 . 1.525(8) ?
C4 H4A . 0.970 ?
C4 H4B . 0.970 ?
C5 H5A . 0.960 ?
C5 H5B . 0.960 ?
C5 H5C . 0.960 ?
C6 O4 . 1.256(6) ?
C6 O3 . 1.263(6) ?
C6 C7 . 1.491(7) ?
C7 C8 . 1.512(8) ?
C7 H7A . 0.970 ?
C7 H7B . 0.970 ?
C8 C9 . 1.496(9) ?
C8 H8A . 0.970 ?
C8 H8B . 0.970 ?
C9 C10 . 1.515(10) ?
C9 H9A . 0.970 ?
C9 H9B . 0.970 ?
C10 H10A . 0.960 ?
C10 H10B . 0.960 ?
C10 H10C . 0.960 ?
Zn1 O1 . 1.950(3) yes
O2 Zn1 1_545 1.947(3) ?
Zn1 O3 . 1.966(3) yes
O4 Zn1 4_565 1.963(4) ?
Zn1 O2 1_565 1.947(3) yes
Zn1 O4 4_665 1.963(4) yes
