Ring-Opening and Meso Substitution from the Reaction of Cyanide Ion with Zinc Verdohemes
James A. Johnson; Marilyn M. Olmstead; Alan M. Stolzenberg; Alan L. Balch; Inorganic Chemistry 40 (2001) 5585–5595; doi:10.1021/ic0103300

data_4320379
_publ_section_title
;
 Ring-Opening and Meso Substitution from the Reaction of Cyanide Ion with
 Zinc Verdohemes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5585
_journal_page_last               5595
_journal_paper_doi               10.1021/ic0103300
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C75.8 H89.65 N12.3 O4.1 Zn2'
_chemical_formula_weight         1369.39
_chemical_name_common
m-H2O-{ZnII(OEB-10,19-(CN)2)}2o0.5acetoneo0.6H2O
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.102(4)
_cell_length_b                   15.6338(16)
_cell_length_c                   20.557(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      3.8
_cell_volume                     7424.6(18)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Siemens rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4893
_diffrn_reflns_theta_full        56.33
_diffrn_reflns_theta_max         56.33
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        4.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.9080
_exptl_absorpt_correction_T_min  0.6016
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XABS2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2893
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         4893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1259P)^2^+16.8592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                3059
_reflns_number_total             4893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0103300_2.cif
_cod_data_source_block           mn1086
_cod_original_cell_volume        7424.8(17)
_cod_original_formula_sum        'C75.80 H89.65 N12.30 O4.10 Zn2'
_cod_database_code               4320379