Steric and Hydrogen-Bonding Effects on the Stability of Copper Complexes with Small Molecules
Akira Wada; Yasutaka Honda; Syuhei Yamaguchi; Shigenori Nagatomo; Teizo Kitagawa; Koichiro Jitsukawa; Hideki Masuda; Inorganic Chemistry 43 (2004) 5725–5735; doi:10.1021/ic0496572

data_4311530
_publ_contact_author_address
;
       Department of Applied Chemistry
       Graduate School of Engineering
       Nagoya Institute of Technology
       Gokiso-cho, Showa-ku, Nagoya 466 - 8555
       Japan
;
_publ_contact_author_email       ' masuda@ach.nitech.ac.jp '
_publ_contact_author_fax         ' +81-52-735-5209 '
_publ_contact_author_name        ' Hideki Masuda '
_publ_contact_author_phone       ' +81-52-735-5228 '
_publ_section_title
;
 Steric and Hydrogen-Bonding Effects on the Stability of Copper Complexes
 with Small Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5725
_journal_page_last               5735
_journal_paper_doi               10.1021/ic0496572
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H18 Cl Cu N7 O4'
_chemical_formula_weight         495.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Jan 22 16:38:57 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 94.668(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.22(1)
_cell_length_b                   9.038(7)
_cell_length_c                   14.94(1)
_cell_measurement_reflns_used    2608
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2048(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9751
_diffrn_measured_fraction_theta_max 0.9751
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2133
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                2133
_reflns_number_total             4580
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0496572si20040315_080303.cif
_cod_data_source_block           4a
_cod_original_formula_sum        'C18 H18 Cl Cu N7 O4 '
_cod_database_code               4311530