Reactivity of the Verdoheme Analogues. Opening of the Planar Macrocycle by Amide and Thiolate Nucleophiles To Form Helical Complexes
James A. Johnson; Marilyn M. Olmstead; Alan L. Balch; Inorganic Chemistry 38 (1999) 5379–5383; doi:10.1021/ic9904283

data_4322393
_publ_section_title
;
 Reactivity of the Verdoheme Analogues. Opening of the Planar Macrocycle
 by Amide and Thiolate Nucleophiles To Form Helical Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5379
_journal_page_last               5383
_journal_paper_doi               10.1021/ic9904283
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C37 H49 N5 O Zn'
_chemical_formula_weight         645.18
_chemical_name_common            Zn(OEBNMe~2~)
_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                112.692(10)
_cell_angle_beta                 95.451(9)
_cell_angle_gamma                105.076(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8828(8)
_cell_length_b                   13.846(2)
_cell_length_c                   14.054(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      3.5
_cell_volume                     1671.5(4)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL Plus 5.03, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97-2 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97-2 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Siemens 15kW rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4467
_diffrn_reflns_theta_full        56.45
_diffrn_reflns_theta_max         56.45
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.7818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;XABS2: an empirical absorption correction program. Parkin, S.; Moezzi,
 B.; Hope, H. J. Appl. Cryst. 1995, 28, 53-56.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.552
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+11.5152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2296
_reflns_number_gt                3358
_reflns_number_total             4467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9904283_2.cif
_cod_data_source_block           mn852
_cod_original_cell_volume        1671.4(4)
_cod_database_code               4322393