Diperchlorato[(1<i>RS</i>,4<i>RS</i>,5<i>SR</i>,7<i>RS</i>,8<i>SR</i>,11<i>SR</i>,12<i>RS</i>,14<i>SR</i>)-(5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane)]copper(II)
Wang, A.; Lee, T.-J.; Chi, T.-Y.; Liao, F.-L.; Liu, G.-S.; Chung, C.-S.; Acta Crystallographica Section C 52 (1996) 806–807; doi:10.1107/S0108270195012704

data_2004775
_publ_section_title
Diperchlorato[(1<i>RS</i>,4<i>RS</i>,5<i>SR</i>,7<i>RS</i>,8<i>SR</i>,11<i>SR</i>,12<i>RS</i>,14<i>SR</i>)-(5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane)]copper(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              806
_journal_page_last               807
_journal_paper_doi               10.1107/S0108270195012704
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C14 H32 N4) (Cl O4)2]'
_chemical_formula_moiety         'C14 H32 Cl2 Cu1 N4 O8'
_chemical_formula_sum            'C14 H32 Cl2 Cu N4 O8'
_chemical_formula_weight         518.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 112.75(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.678(3)
_cell_length_b                   16.152(2)
_cell_length_c                   8.421(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      17.27
_cell_measurement_theta_min      7.65
_cell_volume                     1088.5(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976); SHELXTL/PC'
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1991)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5197
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       bulk
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2074
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         0.017
_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         0.0510
_reflns_number_observed          2074
_reflns_number_total             2492
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            kh1042.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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_original_cell_volume        1088.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H32 Cl2 Cu1 N4 O8'
_cod_database_code               2004775