Dilithium zinc crotonate, a mixed-metal sheet polymeric structure
Clegg, W.; Hunt, P. A.; Straughan, B. P.; Acta Crystallographica Section C 49 (1993) 2109–2112; doi:10.1107/S0108270193006985

data_2001158
_publ_section_title
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 Dilithium zinc crotonate, a mixed-metal sheet polymeric structure
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2109
_journal_page_last               2112
_journal_paper_doi               10.1107/S0108270193006985
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H20 Li2 O8 Zn'
_chemical_formula_weight         419.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.730(2)
_cell_length_b                   21.081(4)
_cell_length_c                   9.868(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      15.86
_cell_volume                     2075.1(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4453
_diffrn_reflns_theta_max         64.96
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^) + (0.0619P)^2^ + 0.6672P] where P = (Fo^2^+ 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1064
_refine_ls_wR_factor_obs         0.1064
_reflns_number_observed          3193
_reflns_number_total             3492
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1063.cif
_cod_data_source_block           lizncrot
_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^) +
(0.0619P)^2^ + 0.6672P] where P = (Fo^2^+ 2Fc^2^)/3' 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^) + (0.0619P)^2^ +
0.6672P] where P = (Fo^2^+ 2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2075.1(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2001158