Two Conformational (Configurational) Isomers of Diperchlorato[(5<i>RS</i>,6<i>RS</i>,12<i>SR</i>,13<i>SR</i>)-5,6,12,13-tetramethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>]copper(II)
Lu, Tian-Huey; Panneerselvam, Kaliyamoorthy; Huang, Chin-Sun; Chung, Chung-Sun; Tung, Shu-Fang; Acta Crystallographica Section C 54 (1998) 1240–1242; doi:10.1107/S0108270198003710

data_2007638
_publ_section_title
;Two Conformational (Configurational) Isomers of
 Diperchlorato[(5<i>RS</i>,6<i>RS</i>,12<i>SR</i>,13<i>SR</i>)-5,6,12,13-tetramethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>]copper(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1240
_journal_page_last               1242
_journal_paper_doi               10.1107/S0108270198003710
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Cu (Cl O4)2 (C14 H32 N4)]'
_chemical_formula_sum            'C14 H32 Cl2 Cu N4 O8'
_chemical_formula_weight         518.88
_chemical_name_systematic
;
Di(perchlorato-O)-
[(5RS,6RS,12SR,13SR)-5,6,12,13-tetramethyl-1,4,8,11-tetraazacyclotetradecane-
\k^4^N]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.83(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.147(2)
_cell_length_b                   13.360(2)
_cell_length_c                   9.379(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      14.74
_cell_volume                     1048.4(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3044
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       pillar
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.990
_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_restrained_S_obs      1.167
_refine_ls_R_factor_all          0.102
_refine_ls_R_factor_obs          .051
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0712P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.130
_refine_ls_wR_factor_obs         .118
_reflns_number_observed          1902
_reflns_number_total             3044
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            ka1262.cif
_cod_data_source_block           ka1262
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0712P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0712P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007638