Structure of diaquatetrakis(μ-2,6-difluorobenzoato-κ<i>O</i>:κ<i>O</i>')dicopper(II)
Karipides, A.; White, C.; Acta Crystallographica Section C 49 (1993) 1920–1923; doi:10.1107/S0108270193004214

data_2001211
_publ_section_title
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 Structure of
 diaquatetrakis(\m-2,6-difluorobenzoato-\k<i>O</i>:\k<i>O</i>')dicopper(II)
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1920
_journal_page_last               1923
_journal_paper_doi               10.1107/S0108270193004214
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H16 Cu2 F8 O10'
_chemical_formula_weight         791.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.280(10)
_cell_angle_beta                 97.680(10)
_cell_angle_gamma                91.770(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4040(10)
_cell_length_b                   10.0060(10)
_cell_length_c                   10.0930(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      17.25
_cell_measurement_theta_min      8.35
_cell_volume                     740.64(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2719
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  210
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.61
_exptl_absorpt_correction_T_max  .9974
_exptl_absorpt_correction_T_min  .9008
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue-green
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      1.77
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.35
_refine_diff_density_min         0.33
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2268
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          2268
_reflns_number_total             2572
_reflns_observed_criterion       F>\s(F)
_cod_data_source_file            cr1050.cif
_cod_data_source_block           cr1050_structure_1_of_1
_cod_depositor_comments
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 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0004F^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) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        740.64
_cod_database_code               2001211