Anhydrous polymeric zinc(II) heptanoate
Jerôme Peultier; Michel Francois; Jean Steinmetz; Acta Crystallographica Section C 55 (1999) 2064–2065; doi:10.1107/S0108270199008483

data_2009341
_publ_section_title
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 Anhydrous polymeric zinc(II) heptanoate
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2064
_journal_page_last               2065
_journal_paper_doi               10.1107/S0108270199008483
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Zn (C7 H13 O2)2]'
_chemical_formula_structural     '[Zn (C7 H13 O2)2]'
_chemical_formula_sum            'C14 H26 O4 Zn'
_chemical_formula_weight         323.72
_chemical_name_common            'Zinc heptanoate'
_chemical_name_systematic
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Anhydrous Zinc(II) Heptanoate
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_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7651(6)
_cell_length_b                   9.3404(15)
_cell_length_c                   37.066(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      20
_cell_volume                     1649.7(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREAR97 (Blessing, 1987)'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_publication_material  'WINWORD (Version 5.0)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4714
_diffrn_reflns_theta_full        69.86
_diffrn_reflns_theta_max         69.81
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'fitted by sperical harmonic functions (SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.536
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(12)
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1582
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.159
_reflns_number_gt                847
_reflns_number_total             1582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1286.cif
_cod_data_source_block           sk1286
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2009341