Bis[(2-hydroxyethyl)dimethylammonium] Tetrakis(μ-benzoato-<i>O</i>:<i>O</i>')bis[(benzoato-<i>O</i>)cuprate(II)]
Turpeinen, U.; Hämäläinen, R.; Mutikainen, I.; Acta Crystallographica Section C 51 (1995) 2544–2546; doi:10.1107/S0108270195007682

data_2004296
_publ_section_title
;
 Bis[(2-hydroxyethyl)dimethylammonium]
 Tetrakis(\m-benzoato-<i>O</i>:<i>O</i>')bis[(benzoato-<i>O</i>)cuprate(II)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2544
_journal_page_last               2546
_journal_paper_doi               10.1107/S0108270195007682
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C50 H54 Cu2 N2 O14'
_chemical_formula_weight         1034.0
_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                92.28(3)
_cell_angle_beta                 109.58(3)
_cell_angle_gamma                99.10(3)
_cell_formula_units_Z            1
_cell_length_a                   9.597(4)
_cell_length_b                   11.288(4)
_cell_length_c                   11.984(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1201.7(8)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5250
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.95
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3489
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0552
_reflns_number_observed          3489
_reflns_number_total             5250
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            na1186.cif
_cod_data_source_block           na1186a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004296