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_7014767
_publ_section_title
;
 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            'C64 H124 Mn2 N2 O38 Zr6'
_chemical_formula_weight         2186.85
_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
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_cell_angle_beta                 95.803(18)
_cell_angle_gamma                115.106(16)
_cell_formula_units_Z            2
_cell_length_a                   14.350(15)
_cell_length_b                   16.034(17)
_cell_length_c                   23.32(2)
_cell_measurement_reflns_used    911
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.16
_cell_volume                     4631(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0822
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26640
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     1010
_refine_ls_number_reflns         11275
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0639P)^2^+3.1308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                6747
_reflns_number_total             11275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01136C.TXT
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_cod_original_cell_volume        4631(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014767