Synthesis and structure of [Zn(OMe)(L)]·[Zn(OH)(L)]·2(BPh4), L = cis,cis-1,3,5-tris[(E,E)-3-(2-furyl)acrylideneamino]cyclohexane: structural models of carbonic anhydrase and liver alcohol dehydrogenase
Cronin, Leroy; Walton, Paul H.; Chemical Communications (Cambridge, United Kingdom)  (2003) 1572–1573; doi:10.1039/b302895j

data_7113431
_publ_section_title
;
 Synthesis and structure of
 [Zn(OMe)(L)]&#x00B7;[Zn(OH)(L)]&#x00B7;2(BPh4), L =
 cis,cis-1,3,5-tris[(E,E)-3-(2-furyl)acrylideneamino]cyclohexane:
 structural models of carbonic anhydrase and liver alcohol dehydrogenase
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   13
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1572
_journal_page_last               1573
_journal_paper_doi               10.1039/b302895j
_journal_year                    2003
_chemical_formula_sum            'C105.6 H106.8 B2 Cl1.6 N6 O9.8 Zn2'
_chemical_formula_weight         1825.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.63(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.147(10)
_cell_length_b                   29.799(8)
_cell_length_c                   18.392(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      15.74
_cell_measurement_theta_min      13.90
_cell_volume                     9833(7)
_computing_cell_refinement       TEXSAN
_computing_data_collection       'TEXSAN (MSC, 1993)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    WINGX
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Shelxs86
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.748
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_device_type  'Rigaku four-circle AFC6'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.1449
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13552
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        'variation 1.3'
_diffrn_standards_interval_count 150
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         12962
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.2147
_refine_ls_R_factor_gt           0.0984
_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^)+(0.1605P)^2^+22.9081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2631
_refine_ls_wR_factor_ref         0.3196
_reflns_number_gt                6445
_reflns_number_total             12962
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103723
_cod_data_source_file            b302895j.txt
_cod_data_source_block           phw90
_cod_original_sg_symbol_H-M      'p 21/a'
_cod_original_formula_sum        'C105.60 H106.80 B2 Cl1.60 N6 O9.80 Zn2'
_cod_database_code               7113431