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_7114742
_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            'C33 H46 Cl2 N6 Ni2 O14'
_chemical_formula_weight         939.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Sun Nov 28 12:41:34 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.938(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.336(1)
_cell_length_b                   13.045(1)
_cell_length_c                   18.060(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4010.0(4)
_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
_diffrn_orient_matrix_UB_21      0.00000
_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  0.0264
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6698
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_description       brick
_exptl_crystal_F_000             1952.00
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.00
_refine_ls_extinction_coef       0.0056(9)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.895
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     507
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0599
_refine_ls_shift/esd_max         0.0080
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00185|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0957
_reflns_number_observed          5724
_reflns_number_total             6698
_reflns_observed_criterion       '>3.0\s (I)'
_cod_data_source_file            b008994j.txt
_cod_data_source_block           '[Ni2(Me4tpdp)(CH3COO)(H2O)2](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) +
0.00185|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) + 0.00185|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4010.0(5)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C33 H46 Cl2 N6 O14 Ni2 '
_cod_database_code               7114742
_diffrn_reflns_av_\s             'I/netI 0.027'