Tetrakis(μ-benzoato-<i>O</i>:<i>O</i>')bis(urea)-1κ<i>O</i>,2κ<i>O</i>-dicopper(II)
Leban, Ivan; Grgurevič, Nikolaj; Sieler, Joachim; Šegedin, Primož; Acta Crystallographica Section C 53 (1997) 854–856; doi:10.1107/S0108270197003387

data_2006321
_publ_section_title
Tetrakis(\m-benzoato-<i>O</i>:<i>O</i>')bis(urea)-1\k<i>O</i>,2\k<i>O</i>-dicopper(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              854
_journal_page_last               856
_journal_paper_doi               10.1107/S0108270197003387
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu2(C7 H5 O2)4 (C H4 N2 O)2]'
_chemical_formula_moiety
;
  [Cu(C~7~H~5~O~2~)~2~(CH~4~N~2~O)]~2~
;
_chemical_formula_sum            'C30 H28 Cu2 N4 O10'
_chemical_formula_weight         731.67
_chemical_name_systematic
;
tetrakis(\m-benzoato-O:O')-bis(urea-O')dicopper(II),
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   26.162(7)
_cell_length_b                   26.162(7)
_cell_length_c                   13.633(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     8081(4)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1992)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971) and PLUTON (Spek, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'variable-rate \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3685
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        5.4
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      1.33(5)
_exptl_crystal_density_method    'flotation in CCl~4~/chlorobenzene'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3366
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.243
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.990
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_obs          .0621
_refine_ls_shift/esd_max         0.029
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2588
_refine_ls_wR_factor_obs         .1985
_reflns_number_observed          1531
_reflns_number_total             3141
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1294.cif
_cod_data_source_block           copper
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1591P)^2^] 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^)+(0.1591P)^2^]
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      'R -3'
_cod_database_code               2006321