A Coordination Chemistry Approach to a Multieffector Enzyme Mimic
Junpei Kuwabara; Charlotte L. Stern; Chad A. Mirkin; Journal of the American Chemical Society 129 (2007) 10074–10075; doi:10.1021/ja073447h

data_4109790
_publ_section_title
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 A Coordination Chemistry Approach to a Multieffector Enzyme Mimic
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10074
_journal_page_last               10075
_journal_paper_doi               10.1021/ja073447h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C149 H98 B2 Cl2 F48 O4 P4 Rh2'
_chemical_formula_weight         3286.49
_chemical_name_systematic
; 
 ? 
;
_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                80.497(2)
_cell_angle_beta                 73.345(2)
_cell_angle_gamma                87.151(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8811(14)
_cell_length_b                   14.1571(16)
_cell_length_c                   20.189(2)
_cell_measurement_reflns_used    6264
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.084
_cell_measurement_theta_min      4.406
_cell_volume                     3478.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32073
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.7886
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         16168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0914P)^2^+5.3787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                12796
_reflns_number_total             16168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073447hsi20070515_121340.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3478.8(7)
_cod_database_code               4109790