Diversity of carboxylate binding in a new tetranuclear zinc cluster: correlation between spectroscopic investigations and carboxylate binding modes
Patra, Ayan; Sen, Tamal K.; Bhattacharyya, Rangeet; Mandal, Swadhin K.; Bera, Manindranath; RSC Advances 2 (2012) 1774–; doi:10.1039/c2ra01317g

data_7238604
_publ_section_title
;
 Diversity of carboxylate binding in a new tetranuclear zinc cluster:
 correlation between spectroscopic investigations and carboxylate binding
 modes
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              1774
_journal_paper_doi               10.1039/c2ra01317g
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C48 H49 K2 N4 O24 Zn4, 3(C H4 O), 3(O)'
_chemical_formula_sum            'C51 H61 K2 N4 O30 Zn4'
_chemical_formula_weight         1549.80
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_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                 81.456(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4598(13)
_cell_length_b                   20.593(2)
_cell_length_c                   27.475(3)
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.46
_cell_volume                     6971.4(13)
_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      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58155
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.384
_refine_diff_density_min         -1.710
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     829
_refine_ls_number_reflns         15189
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_refine_ls_R_factor_all          0.1584
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_refine_ls_shift/su_max          0.116
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1418P)^2^+108.2178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2582
_refine_ls_wR_factor_ref         0.3016
_reflns_number_gt                9161
_reflns_number_total             15189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01317g.txt
_cod_data_source_block           tks_4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6971.5(13)
_cod_original_sg_symbol_Hall     -p2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7238604