(Isothiocyanato-κ<i>N</i>)(1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)copper(II) Perchlorate
Lu, Tian-Huey; Shui, Wei-Ze; Tung, Shu-Fang; Chi, Ta-Yung; Liao, Fen-Ling; Chung, Chung-Sun; Acta Crystallographica Section C 54 (1998) 1071–1072; doi:10.1107/S0108270198001711

data_2007549
_publ_section_title
;(Isothiocyanato-\k<i>N</i>)(1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>)copper(II)
 Perchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1071
_journal_page_last               1072
_journal_paper_doi               10.1107/S0108270198001711
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu(NCS)(C14 H32 N4)](ClO4)'
_chemical_formula_moiety         'C15 H32 Cu N5 S , Cl O4'
_chemical_formula_sum            'C15 H32 Cl Cu N5 O4 S'
_chemical_formula_weight         477.50
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.184(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.9245(10)
_cell_length_b                   14.9611(10)
_cell_length_c                   15.7331(13)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.74
_cell_measurement_theta_min      5.45
_cell_volume                     2088.5(3)
_computing_data_reduction        'NRCVAX  (Gabe et al., 1989) DATRD2'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3926
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.30
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   'psi scan (North et al., 1968)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1006.46
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       8E3(2)
_refine_ls_extinction_method     Larson_(1970)
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2513
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0010F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.053
_refine_ls_wR_factor_obs         .052
_reflns_number_observed          2514
_reflns_number_total             3675
_reflns_observed_criterion       'I > 1.5\s(I)'
_cod_data_source_file            oa1047.cif
_cod_data_source_block           oa1047
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 'w=1/[\s^2^(F)+0.0010F^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)+0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cu Cl S O4 N5 C15 H32 '
_cod_database_code               2007549