Structure of [3,10-dimethyl-4,9-diaza-3,9-dodecadiene-2,11-dione dioximato(1‒)](isothiocyanato)copper(II)
Tahirov, T. H.; Lu, T.-H.; Luh, H.; Chung, C.-S.; Acta Crystallographica Section C 49 (1993) 801–803; doi:10.1107/S0108270192011089

data_2001816
_publ_section_title
;
 Structure of [3,10-dimethyl-4,9-diaza-3,9-dodecadiene-2,11-dione
 dioximato(1--)](isothiocyanato)copper(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              801
_journal_page_last               803
_journal_paper_doi               10.1107/S0108270192011089
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H21 Cu N5 O2 S'
_chemical_formula_weight         374.95
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5322(7)
_cell_length_b                   12.652(2)
_cell_length_c                   17.985(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      9.75
_cell_volume                     1713.9(5)
_diffrn_measurement_device       'Nonius CAD-4 (graphite monochromator)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5140
_diffrn_reflns_theta_max         29.9
_diffrn_standards_decay_%        +-2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_T_max  0.6391
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type
'empirical, based on \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       Square-bipyramidal
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       '0.42(2) (length in mm)'
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1928
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.151
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1928
_reflns_number_total             2610
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            as1017.cif
_cod_data_source_block           as1017_structure_1_of_1
_cod_database_code               2001816