Structure of isothiocyanato(1,4,7,11-tetraazacyclotetradecane)copper(II) thiocyanate
Tahirov, T. H.; Lu, T.-H.; Lan, W.-J.; Chung, C.-S.; Acta Crystallographica Section C 49 (1993) 1908–1910; doi:10.1107/S0108270193004226

data_2001205
_publ_section_title
;
 Structure of
 isothiocyanato(1,4,7,11-tetraazacyclotetradecane)copper(II)
 thiocyanate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1908
_journal_page_last               1910
_journal_paper_doi               10.1107/S0108270193004226
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C24 H48 Cu2 N12 S4'
_chemical_formula_weight         380.032
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 94.720(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.688(2)
_cell_length_b                   14.157(2)
_cell_length_c                   25.520(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.13
_cell_measurement_theta_min      9.66
_cell_volume                     3488.3(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6283
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.49
_exptl_absorpt_correction_T_max  0.55905
_exptl_absorpt_correction_T_min  0.55402
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       'secondary: 2.39(9)'
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     428
_refine_ls_number_reflns         3927
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.121
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3927
_reflns_number_total             6139
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            as1033.cif
_cod_data_source_block           as1033_structure_1_of_1
_cod_original_cell_volume        3488.0(10)
_cod_database_code               2001205