Enhanced hydrolytic activity of Cu(II) and Zn(II) complexes in highly cross-linked polymers.
Schiller, Alexander; Scopelliti, Rosario; Severin, Kay; Dalton transactions (Cambridge, England : 2003)  (2006) 3858–3867; doi:10.1039/b605676h

data_7007458
_publ_section_title
;
 Enhanced hydrolytic activity of Cu(II) and Zn(II) complexes in highly
 cross-linked polymers.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3858
_journal_page_last               3867
_journal_paper_doi               10.1039/b605676h
_journal_year                    2006
_chemical_formula_moiety         'C30 H29 Cu N9 O8 P, F6 P, 0.5(C4 H10 O), '
_chemical_formula_sum            'C32 H34 Cu F6 N9 O8.5 P2'
_chemical_formula_weight         920.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.074(12)
_cell_angle_beta                 96.831(14)
_cell_angle_gamma                92.850(13)
_cell_formula_units_Z            2
_cell_length_a                   8.5886(16)
_cell_length_b                   13.3393(19)
_cell_length_c                   17.721(3)
_cell_measurement_reflns_used    3074
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      1.8169
_cell_volume                     1972.8(6)
_computing_cell_refinement       'Oxford Diffraction, CrysAlis RED'
_computing_data_collection       'Oxford Diffraction, CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction, CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_sigmaI/netI    0.1645
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11660
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.1356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+40.7065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3044
_refine_ls_wR_factor_ref         0.3275
_reflns_number_gt                3288
_reflns_number_total             6067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605676h.txt
_cod_data_source_block           complex8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1972.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32 H34 Cu F6 N9 O8.50 P2'
_cod_database_code               7007458