Synthesis and Characterization of New Mono- and Heptazinc Complexes with Unusual Amide Coordination Modes
Manindranath Bera; Ghezai T. Musie; Douglas R. Powell; Inorganic Chemistry 48 (2009) 4625–4627; doi:10.1021/ic900373f

data_4302236
_publ_contact_author_address
; 
   Department of Chemistry 
   University of Texas, San Antonio 
   One UTSA Circle 
   San Antonio, TX  78249  USA 
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_publ_contact_author_email       ghezai.musie@utsa.edu
_publ_contact_author_fax         1(210)4584445
_publ_contact_author_name        'Prof. Ghezai T. Musie'
_publ_contact_author_phone       1(210)4585454
_publ_section_title
;
Synthesis and Characterization of New Mono- and Heptazinc Complexes with
Unusual Amide Coordination Modes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4625
_journal_page_last               4627
_journal_paper_doi               10.1021/ic900373f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '2(C23 H28 N4 O9 Zn), H12 O6 Zn, 12(H2 O)'
_chemical_formula_sum            'C46 H94 N8 O36 Zn3'
_chemical_formula_weight         1531.40
_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                76.263(4)
_cell_angle_beta                 71.423(5)
_cell_angle_gamma                65.824(5)
_cell_formula_units_Z            1
_cell_length_a                   10.361(2)
_cell_length_b                   12.638(2)
_cell_length_c                   14.161(2)
_cell_measurement_reflns_used    5771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.20
_cell_volume                     1591.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\w 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21220
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.872
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         11284
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+3.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                9616
_reflns_number_total             11284
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic900373f_si_003.cif
_cod_data_source_block           07004m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4302236