Spontaneous carbon dioxide fixation: a µ4-carbonate bridged tetranuclear zinc(ii) complex of a heptadentate Schiff base
Fondo, Matilde; García-Deibe, Ana M.; Bermejo, Manuel R.; Sanmartín, Jesús; Llamas-Saiz, Antonio L.; Journal of the Chemical Society, Dalton Transactions  (2002) 4746–; doi:10.1039/b209328f

data_7012255
_publ_section_title
;
 Spontaneous carbon dioxide fixation: a &#x00B5;4-carbonate bridged
 tetranuclear zinc(ii) complex of a heptadentate Schiff base
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4746
_journal_paper_doi               10.1039/b209328f
_journal_year                    2002
_chemical_formula_moiety         'C55 H54 N8 O9 Zn4, 2(C2 H3 N), 4(H2 O)'
_chemical_formula_sum            'C59 H68 N10 O13 Zn4'
_chemical_formula_weight         1386.71
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 109.784(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.828(2)
_cell_length_b                   17.039(4)
_cell_length_c                   15.706(3)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.89
_cell_volume                     2978.5(10)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'SMART (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99.2 for Windows (Beursken, 199'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19198
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.2
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.108
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.507(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         9302
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0695P)^2^+7.0825P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                7877
_reflns_number_total             9302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209328f.txt
_cod_data_source_block           '[(Zn2L)2(CO3)].4H2O.2CH3CN_1b'
_cod_original_cell_volume        2978.5(11)
_cod_database_code               7012255