A novel asymmetric di-Ni(II) system as a highly efficient functional model for phosphodiesterase: synthesis, structures, physicochemical properties and catalytic kinetics.
Ren, Yan-wei; Lu, Jia-xian; Cai, Bo-wei; Shi, Da-bin; Jiang, Huan-feng; Chen, Jun; Zheng, De; Liu, Bin; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1372–1381; doi:10.1039/c0dt01194k

data_7014817
_publ_section_title
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 A novel asymmetric di-Ni(II) system as a highly efficient functional
 model for phosphodiesterase: synthesis, structures, physicochemical
 properties and catalytic kinetics.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1372
_journal_page_last               1381
_journal_paper_doi               10.1039/c0dt01194k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C72 H71 B Br N6 Ni2 O9 P2'
_chemical_formula_weight         1434.43
_chemical_name_systematic
;
?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 99.98(3)
_cell_angle_gamma                90.46(3)
_cell_formula_units_Z            2
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_cell_length_b                   15.245(3)
_cell_length_c                   15.720(3)
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.1798
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_exptl_absorpt_correction_T_min  0.7130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
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_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0066(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
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_reflns_number_gt                4228
_reflns_number_total             12269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01194K.TXT
_cod_data_source_block           shelxl3
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3513.5(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014817