Aqua(1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')copper(II) Diperchlorate
Tahirov, T. H.; Lu, T.-H.; Liao, F.-L.; Wang, S.-L.; Chen, B.-H.; Chi, T.-Y.; Chung, C.-S.; Acta Crystallographica Section C 52 (1996) 2687–2689; doi:10.1107/S0108270196007925

data_2005624
_publ_section_title
;Aqua(1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')copper(II)
 Diperchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2687
_journal_page_last               2689
_journal_paper_doi               10.1107/S0108270196007925
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C14 H32 N4 ) (H2 O ) ] (Cl O4)2'
_chemical_formula_sum            'C14 H34 Cl2 Cu N4 O9'
_chemical_formula_weight         536.89
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.53(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.795(4)
_cell_length_b                   15.347(2)
_cell_length_c                   19.245(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      16.12
_cell_measurement_theta_min      7.64
_cell_volume                     2270.5(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1987)'
_computing_structure_refinement  'NRCVAX (Gabe, Le Page, White & Lee, 1987)'
_computing_structure_solution    NRCVAX
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4305
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.53(7)
_refine_diff_density_min         -0.30(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_hydrogen_treatment    refB
_refine_ls_number_parameters     368
_refine_ls_number_reflns         3111
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.303
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F~o~)^2^+0.0016|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          3111
_reflns_number_total             3993
_reflns_observed_criterion       I>=2.5(I)
_cod_data_source_file            hr1024.cif
_cod_data_source_block           hr1024a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F~o~)^2^+0.0016|F~o~|^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(F~o~)^2^+0.0016|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2271.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005624