Crystal Structure of Isothiocyanato-N,N′-dimethyl-N,N′-bis(pyridine-2-ylmethyl)propane-1,3-diaminecopper(II) Perchlorate
YOKOYAMA, Takashi; YOSHISE, Masakazu; HASE, Shintaroh; KAWATE, Ayumi; AKASHI, Haruo; ZENKI, Michio; X-ray Structure Analysis Online 27 (2011) 51–; doi:10.2116/xraystruct.27.51

data_1551735
_publ_section_title
;
 Crystal Structure of
 Isothiocyanato-N,N&#x2032;-dimethyl-N,N&#x2032;-bis(pyridine-2-ylmethyl)propane-1,3-diaminecopper(II)
 Perchlorate
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              51
_journal_paper_doi               10.2116/xraystruct.27.51
_journal_volume                  27
_journal_year                    2011
_chemical_formula_moiety         'C18 H24 Cl Cu N5 O4 S '
_chemical_formula_sum            'C18 H24 Cl Cu N5 O4 S'
_chemical_formula_weight         505.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2011-04-20
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                89.638(12)
_cell_angle_beta                 81.053(10)
_cell_angle_gamma                88.841(12)
_cell_formula_units_Z            2
_cell_length_a                   9.257(3)
_cell_length_b                   9.883(4)
_cell_length_c                   11.806(5)
_cell_measurement_reflns_used    4379
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.0
_cell_volume                     1066.7(7)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7095
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             522.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3736
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1025P)^2^+2.6357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                3587
_reflns_number_total             3736
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            27_51_1.cif
_cod_data_source_block           General
_cod_original_formula_sum        'C18 H24 Cl Cu N5 O4 S '
_cod_database_code               1551735