Three Novel Zinc(II) Sulfonate−Phosphonates with Tetranuclear or Hexanuclear Cluster Units
Du, Zi-Yi; Xu, Hai-Bing; Mao, Jiang-Gao; Inorganic Chemistry 45 (2006) 6424–6430; doi:10.1021/ic0606577

data_4332672
_publ_section_title
;
 Three Novel Zinc(II) Sulfonate&#x2212;Phosphonates with Tetranuclear or
 Hexanuclear Cluster Units
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6424
_journal_page_last               6430
_journal_paper_doi               10.1021/ic0606577
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C120 H102 N16 O35 P4 S4 Zn6'
_chemical_formula_weight         2972.52
_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                97.8160(10)
_cell_angle_beta                 98.7310(10)
_cell_angle_gamma                114.9320(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9916(4)
_cell_length_b                   14.0668(4)
_cell_length_c                   17.5288(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3014.26(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16299
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0797
_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^)+(0.0000P)^2^+14.9731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                9027
_reflns_number_total             11203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0606577sup2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'trclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3014.25(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332672