A (4-Ethylpyridine)(<i>N</i>-salicylideneglycinato)copper(II) Tetramer
Warda, Salam A.; Acta Crystallographica Section C 53 (1997) 697–699; doi:10.1107/S0108270197002692

data_2006229
_publ_section_title
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 A (4-Ethylpyridine)(<i>N</i>-salicylideneglycinato)copper(II) Tetramer
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              697
_journal_page_last               699
_journal_paper_doi               10.1107/S0108270197002692
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu(C9 H7 N1 O3)(C7 H9 N)]4'
_chemical_formula_structural     '(C9H7CuNO3 C7H9N)~4~'
_chemical_formula_sum            'C64 H64 Cu4 N8 O12'
_chemical_formula_weight         5962.2
_chemical_name_systematic
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 (4-Ethylpyridine)(N-salicylideneglycinato)copper(II) Tetramer
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6630(7)
_cell_length_b                   28.6630(7)
_cell_length_c                   7.25719(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.27
_cell_measurement_theta_min      28.74
_cell_volume                     5962.3(2)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_molecular_graphics    'XP (Siemens, 1994), SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXL-96
_computing_structure_refinement  'SHELXL-96 (Sheldrick,1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2315
_diffrn_reflns_theta_max         59.88
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   'empirically with \y scans'
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.465
_refine_ls_extinction_coef       0.00044(5)
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   1.124
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_obs          .0435
_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^)+(0.0768P)^2^+10.6290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1254
_refine_ls_wR_factor_obs         .1225
_reflns_number_observed          2015
_reflns_number_total             2205
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1191.cif
_cod_data_source_block           tet_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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^)+(0.0768P)^2^+10.6290P] 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^)+(0.0768P)^2^+10.6290P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2006229