Crystal Structure of Isothiocyanato-N,N′-diethyl-N,N′-bis(pyridine-2-ylmethyl)propanediaminecopper(II) Perchlorate
YOKOYAMA, Takashi; HASE, Shintaroh; YOSHISE, Masakazu; SHIOMI, Atsushi; SHIBA, Takuya; AKASHI, Haruo; ZENKI, Michio; X-ray Structure Analysis Online 27 (2011) 65–; doi:10.2116/xraystruct.27.65

data_1551714
_publ_section_title
;
 Crystal Structure of
 Isothiocyanato-N,N&#x2032;-diethyl-N,N&#x2032;-bis(pyridine-2-ylmethyl)propanediaminecopper(II)
 Perchlorate
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              65
_journal_paper_doi               10.2116/xraystruct.27.65
_journal_volume                  27
_journal_year                    2011
_chemical_formula_moiety         'C20 H29 Cl Cu N5 O4.50 S '
_chemical_formula_sum            'C20 H29 Cl Cu N5 O4.5 S'
_chemical_formula_weight         542.54
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.049(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   20.8501(10)
_cell_length_b                   17.2174(9)
_cell_length_c                   15.0630(7)
_cell_measurement_reflns_used    16059
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     4727.2(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16857
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2256.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5215
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0486P)^2^+24.4926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                4579
_reflns_number_total             5215
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            27_65_1.cif
_cod_data_source_block           '_051024___________________'
_cod_original_formula_sum        'C20 H29 Cl Cu N5 O4.50 S '
_cod_database_code               1551714