Bis(4-aminopyridinium) hexabromodicuprate(II) diaquatetrabromodicopper(II)
Place, H.; Willett, R.; Acta Crystallographica Section C 50 (1994) 862–864; doi:10.1107/S0108270193004950

data_2009762
_publ_section_title
;
 Bis(4-aminopyridinium) hexabromodicuprate(II)
 diaquatetrabromodicopper(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              862
_journal_page_last               864
_journal_paper_doi               10.1107/S0108270193004950
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H14 Br6 Cu2 N4, H4 Br4 Cu2 O2'
_chemical_formula_sum            'C10 H18 Br10 Cu4 N4 O2'
_chemical_formula_weight         1279.4
_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                101.2(2)
_cell_angle_beta                 92.74(2)
_cell_angle_gamma                110.22(2)
_cell_formula_units_Z            1
_cell_length_a                   7.904(2)
_cell_length_b                   9.460(2)
_cell_length_c                   10.261(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     700.7(7)
_diffrn_measurement_device       'syntex P21 upgraded to Nicolet R3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1836
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 96
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    17.27
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.03
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         -1.6
_refine_diff_density_min         1.8
_refine_ls_extinction_coef       8E-5(11)
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1479
_refine_ls_R_factor_obs          0.0604
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=\w^-1^-\s^2^(F)+0.0013F^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0730
_reflns_number_observed          1479
_reflns_number_total             1517
_reflns_observed_criterion       |F|>3\s(F)
_cod_data_source_file            cd1014.cif
_cod_data_source_block           cd1014_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=\w^-1^-\s^2^(F)+0.0013F^2^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=\w^-1^-\s^2^(F)+0.0013F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        700.6(2)
_cod_database_code               2009762