Tetrakis[μ-(3-bromobenzoato)-μ-(2-dimethylaminoethanolato)-copper(II)]
Turpeinen, U.; Hämäläinen, R.; Mutikainen, I.; Orama, O.; Acta Crystallographica Section C 52 (1996) 568–570; doi:10.1107/S0108270195012406

data_2004582
_publ_section_title
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 Tetrakis[\m-(3-bromobenzoato)-\m-(2-dimethylaminoethanolato)-copper(II)]
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              568
_journal_page_last               570
_journal_paper_doi               10.1107/S0108270195012406
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu4 (C7 H4 Br1 O2)4 (C4 H10 N1 O1)4]'
_chemical_formula_sum            'C44 H56 Br4 Cu4 N4 O12'
_chemical_formula_weight         1406.7
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                118.45(3)
_cell_angle_beta                 110.79(3)
_cell_angle_gamma                86.76(3)
_cell_formula_units_Z            2
_cell_length_a                   14.487(5)
_cell_length_b                   14.978(6)
_cell_length_c                   15.081(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     2664(2)
_computing_cell_refinement       'Nicolet P3 software'
_computing_data_collection       'Nicolet P3 software'
_computing_data_reduction        'Nicolet P3 software'
_computing_molecular_graphics    SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5977
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.63
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.36
_refine_ls_hydrogen_treatment    'H atoms included as riding model'
_refine_ls_number_parameters     434
_refine_ls_number_reflns         3134
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         0.023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0011F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0647
_reflns_number_observed          3134
_reflns_number_total             5977
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            bm1020.cif
_cod_data_source_block           bm1020a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0011F^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) +
0.0011F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2004582