From dinuclear to tetranuclear zinc complexes through carboxylate donors: structural and luminescence studies
Fondo, Matilde; García-Deibe, Ana M.; Ocampo, Noelia; Sanmartín, Jesús; Bermejo, Manuel R.; Oliveira, Elisabete; Lodeiro, Carlos; New Journal of Chemistry 32 (2008) 247–; doi:10.1039/b710660b

data_7053720
_publ_section_title
;
 From dinuclear to tetranuclear zinc complexes through carboxylate donors:
 structural and luminescence studies
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              247
_journal_paper_doi               10.1039/b710660b
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety
'C58 H28 N8 O10 Zn4, 2.25(H2O), 0.5 (C2 H3 N),0.75 (C H4 O), 2(O)'
_chemical_formula_sum            'C59.75 H68 N8.5 O15 Zn4'
_chemical_formula_weight         1406.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.59(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.690(1)
_cell_length_b                   18.584(1)
_cell_length_c                   23.409(1)
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.46
_cell_volume                     7197.1(7)
_computing_cell_refinement       'BRUKER APEX'
_computing_data_collection       'BRUKER APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Wingx 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            72041
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.7699
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0770
_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^)+(0.1724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                8198
_reflns_number_total             12804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710660bsup1.cif
_cod_data_source_block           2.4.25H2O.0.5MeCN.0.75MeOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7197.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C59.75 H68 N8.50 O15 Zn4'
_cod_database_code               7053720