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_4302235
_publ_contact_author
; 
   Prof. Ghezai T. Musie 
   Department of Chemistry 
   University of Texas--San Antonio 
   One UTSA Circle
   San Antonio, TX 78249  USA 
;
_publ_contact_author_email       ghezai.musie@utsa.edu
_publ_contact_author_fax         1(210)4584445
_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
'C88 H86 N14 O26 Zn7, Na4, H Cl3 O Zn, 16(H2 O), 2(C H4 O)'
_chemical_formula_sum            'C90 H127 Cl3 N14 Na4 O45 Zn8'
_chemical_formula_weight         2846.33
_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                 113.341(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.482(2)
_cell_length_b                   37.887(5)
_cell_length_c                   17.466(2)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.29
_cell_volume                     11229(2)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            95986
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.014
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1505
_refine_ls_number_reflns         19757
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                18065
_reflns_number_total             19757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic900373f_si_002.cif
_cod_data_source_block           06198a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302235