Hydrolysis of phosphodiester with hydroxo- or carboxylate-bridged dinuclear Ni(ii) and Cu(ii) complexes
Yamaguchi, Kazuya; Akagi, Fumio; Suzuki, Shinnichiro; Fujinami, Shuhei; Suzuki, Masatatsu; Shionoya, Mitsuhiko; Chemical Communications  (2001) 375–; doi:10.1039/b008994j

data_7114743
_publ_section_title
;
 Hydrolysis of phosphodiester with hydroxo- or carboxylate-bridged
 dinuclear Ni(ii) and Cu(ii) complexes
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              375
_journal_paper_doi               10.1039/b008994j
_journal_year                    2001
_chemical_formula_sum            'C37 H50 Cl2 Cu2 N6 O12'
_chemical_formula_weight         968.83
_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             'Sun Nov 28 12:40:27 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.63(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.577(3)
_cell_length_b                   17.387(2)
_cell_length_c                   14.257(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4282.3(11)
_computing_cell_refinement       'Rigaku RAXIS-IV'
_computing_data_collection       'Rigaku RAXIS-IV'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      153
_diffrn_measurement_device       'Rigaku RAXISIV'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
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_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7300
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.7
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_description       spindle
_exptl_crystal_F_000             2008.00
_exptl_crystal_size_max          0.40
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_refine_diff_density_max         1.09
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_refine_ls_extinction_coef       0.0078(8)
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_refine_ls_number_reflns         6088
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_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00168|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0790
_reflns_number_observed          6088
_reflns_number_total             7300
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            b008994j.txt
_cod_data_source_block           '[Cu2(Me4tpdp)(CH3COO)](ClO4)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00168|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00168|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4282(1)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C37 H50 Cl2 Cu2 N6 O12 '
_cod_database_code               7114743
_diffrn_reflns_av_\s             'I/netI 0.036'
_refine_ls_extinction_metho      'Zachariasen(1967) type 2 Gaussian isotropic'