Factors Dictating the Nuclearity/Aggregation and Acetate Coordination Modes of Lutidine-Coordinated Zinc(II) Acetate Complexes
Umesh Kumar; Jency Thomas; Natesan Thirupathi; Inorganic Chemistry 49 (2010) 62–72; doi:10.1021/ic901100z

data_4314392
_publ_contact_author_address
;Department of Chemistry 
University of Delhi (north Campus)
Delhi 110007
INDIA
;
_publ_contact_author_email       tnat@chemistry.du.ac.in
_publ_contact_author_fax         +91-11-27666605
_publ_contact_author_name        'Dr. N. Thirupathi'
_publ_contact_author_phone       +91-9818465378
_publ_section_title
;
 Factors Dictating the Nuclearity/Aggregation and Acetate Coordination
 Modes of Lutidine-Coordinated Zinc(II) Acetate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              62
_journal_page_last               72
_journal_paper_doi               10.1021/ic901100z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C26 H36 N2 O12 Zn3'
_chemical_formula_sum            'C26 H36 N2 O12 Zn3'
_chemical_formula_weight         764.74
_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                109.914(8)
_cell_angle_beta                 97.534(2)
_cell_angle_gamma                96.622(5)
_cell_formula_units_Z            1
_cell_length_a                   8.114(6)
_cell_length_b                   8.595(7)
_cell_length_c                   12.566(10)
_cell_measurement_reflns_used    2995
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.10
_cell_volume                     804.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9518
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392.0
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.254
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.3971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3250
_reflns_number_total             4028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901100z_si_001_1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314392