Copper Hydroperoxo Species Activated by Hydrogen-Bonding Interaction with Its Distal Oxygen
Syuhei Yamaguchi; Shigenori Nagatomo; Teizo Kitagawa; Yasuhiro Funahashi; Tomohiro Ozawa; Koichiro Jitsukawa; Hideki Masuda; Inorganic Chemistry 42 (2003) 6968–6970; doi:10.1021/ic035080x

data_4312455
_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
;
 Copper Hydroperoxo Species Activated by Hydrogen-Bonding Interaction with
 Its Distal Oxygen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6968
_journal_page_last               6970
_journal_paper_doi               10.1021/ic035080x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H64 Cl4 Cu2 N10 O18'
_chemical_formula_weight         1337.99
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             'Fri Sep 12 04:22:17 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1500(4)
_cell_length_b                   11.6300(5)
_cell_length_c                   23.9100(5)
_cell_measurement_reflns_used    14519
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5603.2(3)
_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 7.32
_diffrn_measured_fraction_theta_full 0.9904
_diffrn_measured_fraction_theta_max 0.9904
_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  0.037
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14519
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.599
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     769
_refine_ls_number_reflns         5288
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.0337
_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         0.1383
_reflns_number_gt                5288
_reflns_number_total             6510
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic035080xsi20030912_040121.cif
_cod_data_source_block           CuL1
_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 c a 21 '
_cod_original_formula_sum        'C48 H64 Cl4 Cu2 N10 O18 '
_cod_database_code               4312455