Diiodotetra(pyridine-<i>N</i>)copper(II)zinc(II) Dipyridine
Durand, P. B.; Holt, E. M.; Acta Crystallographica Section C 51 (1995) 850–852; doi:10.1107/S0108270194009285

data_2003424
_publ_section_title
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 Diiodotetra(pyridine-<i>N</i>)copper(II)zinc(II) Dipyridine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              850
_journal_page_last               852
_journal_paper_doi               10.1107/S0108270194009285
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C30 H30 Cu0.92 I2 N6 Zn0.08'
_chemical_formula_sum            'C30 H30 Cu0.92 I2 N6 Zn0.08'
_chemical_formula_weight         792.11
_chemical_name_systematic
;
Tetrapyridinodiiodocopper(II)zinc(II) pyridine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.313(1)
_cell_length_b                   15.335(2)
_cell_length_c                   16.616(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      9.84
_cell_volume                     3137.4(6)
_computing_cell_refinement       'XSCANS Users Manual'
_computing_data_collection       'XSCANS Users Manual (Fait, 1991)'
_computing_data_reduction        'XSCANS Users Manual'
_computing_structure_refinement  'SHELXS86 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1348
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        11.11
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  0.37
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             1547.6
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.89
_refine_ls_goodness_of_fit_obs   0.98
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1348
_refine_ls_R_factor_obs          .0316
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0394
_reflns_number_observed          492
_reflns_number_total             1034
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            br1084.cif
_cod_data_source_block           holt_compound_1
_cod_depositor_comments
;
 Marking atoms 'Cu(1)' and 'Zn(1)' as belonging to disorder groups '1' and '2'
 with the occupancies of '0.92' and '0.08' respectively after consulting the
 original publication.

 Antanas Vaitkus,
 2018-02-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^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^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3137.4(7)
_cod_database_code               2003424