Heterometal expansion of oxozirconium carboxylate clusters.
Malaestean, Iurii L.; Speldrich, Manfred; Ellern, Arkady; Baca, Svetlana G.; Kögerler, Paul; Dalton transactions (Cambridge, England : 2003) 40 (2011) 331–333; doi:10.1039/c0dt01136c

data_7014769
_publ_section_title
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 Heterometal expansion of oxozirconium carboxylate clusters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              331
_journal_page_last               333
_journal_paper_doi               10.1039/c0dt01136c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C80 H141 N5 Ni3 O36 Zr6'
_chemical_formula_weight         2472.37
_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                77.22(3)
_cell_angle_beta                 75.05(3)
_cell_angle_gamma                64.91(3)
_cell_formula_units_Z            2
_cell_length_a                   14.945(3)
_cell_length_b                   15.548(3)
_cell_length_c                   25.356(5)
_cell_measurement_reflns_used    7044
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.64
_cell_volume                     5113(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\f and \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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            77393
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.83
_diffrn_reflns_theta_min         0.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2535
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.424
_refine_diff_density_min         -1.132
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         29359
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.0309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                21798
_reflns_number_total             29359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01136C.TXT
_cod_data_source_block           a71b
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5113.0(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014769