A Zinc Carboxylate Network Containing Metal Sites with Low Coordination Numbers
Diane A. Dickie; Michael C. Jennings; Hilary A. Jenkins; Jason A. C. Clyburne; Inorganic Chemistry 44 (2005) 828–830; doi:10.1021/ic048443h

data_4308536
_publ_contact_author_address
;Department of Chemistry
Simon Fraser University
8888 University Dr
Burnaby BC  V5A  1S6
Canada
;
_publ_contact_author_email       clyburne@sfu.ca
_publ_contact_author_fax         (604)291-3765
_publ_contact_author_name        'Jason Clyburne'
_publ_contact_author_phone       (604)291-4885
_publ_section_title
;
A Zinc Carboxylate Network Containing Metal Sites with Low Coordination
Numbers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              828
_journal_page_last               830
_journal_paper_doi               10.1021/ic048443h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C24 H24 O6 Zn'
_chemical_formula_weight         473.80
_chemical_name_systematic
; 
 ? 
;
_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                98.866(2)
_cell_angle_beta                 90.857(2)
_cell_angle_gamma                95.610(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1000(3)
_cell_length_b                   13.6800(6)
_cell_length_c                   15.7170(6)
_cell_measurement_temperature    295(2)
_cell_volume                     2345.69(15)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.051
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21241
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.8127
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0072(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+0.9632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                4976
_reflns_number_total             8256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048443hsi20041105_045035.cif
_cod_data_source_block           04038
_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 
;
_cod_database_code               4308536