Metallohydrolase biomimetics with catalytic and structural flexibility.
Mendes, Luisa L.; Englert, Daniel; Fernandes, Christiane; Gahan, Lawrence R.; Schenk, Gerhard; Horn, Adolfo; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18510–18521; doi:10.1039/c6dt03200a

data_7040741
_publ_section_title
;
 Metallohydrolase biomimetics with catalytic and structural flexibility.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18510
_journal_page_last               18521
_journal_paper_doi               10.1039/c6dt03200a
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H54 N14 O18 P2 Zn4, 2(Cl O4)'
_chemical_formula_sum            'C54 H54 Cl2 N14 O26 P2 Zn4'
_chemical_formula_weight         1709.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2016-09-11T13:12:31-00:00
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_audit_update_record
;
2016-09-11 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                67.511(12)
_cell_angle_beta                 72.975(11)
_cell_angle_gamma                82.475(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8153(10)
_cell_length_b                   14.3078(18)
_cell_length_c                   14.6939(18)
_cell_measurement_reflns_used    3528
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.269
_cell_measurement_theta_min      3.503
_cell_measurement_wavelength     0.71073
_cell_volume                     1636.9(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0387556
_diffrn_orient_matrix_UB_12      -0.0270329
_diffrn_orient_matrix_UB_13      -0.0180693
_diffrn_orient_matrix_UB_21      0.071745
_diffrn_orient_matrix_UB_22      -0.0024939
_diffrn_orient_matrix_UB_23      -0.0368789
_diffrn_orient_matrix_UB_31      0.020861
_diffrn_orient_matrix_UB_32      -0.046294
_diffrn_orient_matrix_UB_33      0.035342
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12010
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.93146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.1631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                4498
_reflns_number_total             5756
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6dt03200a2.cif
_cod_data_source_block           ah5
_cod_depositor_comments
'Adding full bibliography for 7040739--7040741.cif.'
_cod_original_cell_volume        1636.9(3)
_cod_database_code               7040741