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_4311529
_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
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 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 H19 Cl Cu N8 O4'
_chemical_formula_weight         510.40
_space_group_IT_number           2
_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             'Thu Jan 22 21:00:59 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                102.22(2)
_cell_angle_beta                 111.58(2)
_cell_angle_gamma                110.20(3)
_cell_formula_units_Z            4
_cell_length_a                   12.765(9)
_cell_length_b                   16.814(3)
_cell_length_c                   12.582(4)
_cell_measurement_temperature    288.2
_cell_volume                     2172(2)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR88
_diffrn_measured_fraction_theta_full 0.9100
_diffrn_measured_fraction_theta_max 0.9100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6341
_diffrn_reflns_theta_full        24.18
_diffrn_reflns_theta_max         24.18
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.042(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     578
_refine_ls_number_reflns         4333
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.1277
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00648|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                4333
_reflns_number_total             6341
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic0496572si20040315_080243.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C36 H38 Cl2 Cu2 N16 O8 '
_cod_database_code               4311529