A Reversible Non-disruptive Phase Transition Shown by the Zinc Iodide Dimethylformamide Complex ZnI~2~(dmf)~2~
Edwards, R. A.; Easteal, A. J.; Gladkikh, O. P.; Robinson, W. T.; Turnbull, M. M.; Wilkins, C. J.; Acta Crystallographica Section B 54 (1998) 663–670; doi:10.1107/S0108768198000536

data_2003017
_publ_section_title
;
 A Reversible Non-disruptive Phase Transition Shown by the Zinc Iodide
 Dimethylformamide Complex ZnI~2~(dmf)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              663
_journal_page_last               670
_journal_paper_doi               10.1107/S0108768198000536
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C6 H14 I2 N2 O2 Zn'
_chemical_formula_weight         465.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.819(3)
_cell_length_b                   13.543(3)
_cell_length_c                   15.559(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    131(2)
_cell_measurement_theta_max      12.93
_cell_measurement_theta_min      5.40
_cell_volume                     2731.2(13)
_computing_cell_refinement       'XSCANS (Siemens, 1989)'
_computing_data_collection       'XSCANS (Siemens, 1989)'
_computing_data_reduction        'XPREP (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXL93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      131(2)
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5017
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        'No decay; steady +/-2.5'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.298
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.581
_refine_ls_extinction_coef       0.00033(12)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.122
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.449
_refine_ls_restrained_S_obs      0.943
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_obs          0.0389
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1015P)^2^+24.2896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2139
_refine_ls_wR_factor_obs         0.1263
_reflns_number_observed          3970
_reflns_number_total             4804
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            mu0321.cif
_cod_data_source_block           LT
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1015P)^2^+24.2896P] 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^)+( 0.1015P)^2^+24.2896P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2731.2(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        '[Zn I2 (C3 H7 N  O )2 ]'
_cod_database_code               2003017