Tetradecanuclear polycarbonatolanthanoid clusters: Diverse coordination modes of carbonate providing access to novel core geometries.
Chesman, Anthony S. R.; Turner, David R.; Moubaraki, Boujemaa; Murray, Keith S.; Deacon, Glen B.; Batten, Stuart R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10903–10909; doi:10.1039/c2dt31101a

data_7020032
_publ_section_title
;
 Tetradecanuclear polycarbonatolanthanoid clusters: Diverse coordination
 modes of carbonate providing access to novel core geometries.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10903
_journal_page_last               10909
_journal_paper_doi               10.1039/c2dt31101a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C196 H135 Gd14 N54 O67, C6 H4 N1'
_chemical_formula_sum            'C202 H139 Gd14 N55 O67'
_chemical_formula_weight         6610.18
_chemical_name_common
;
[Gd14(CO3)13(ccnm)9(OH)(H2O)6(phen)13(NO3)](CO3)2.5(phen)0.5
;
_chemical_name_systematic
;
[Gd14(CO3)13(ccnm)9(OH)(H2O)6(phen)13(NO3)](CO3)2.5(phen)0.5
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   69.520(14)
_cell_length_b                   21.690(4)
_cell_length_c                   38.660(8)
_cell_measurement_reflns_used    132684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      1.08
_cell_volume                     54265(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Australian synchrotron MX1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.773430
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       77
_diffrn_reflns_limit_h_min       -77
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            132684
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_T_max  0.8465
_exptl_absorpt_correction_T_min  0.8465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             25344
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.120
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2937
_refine_ls_number_reflns         37403
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+578.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                34507
_reflns_number_total             37403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31101a.txt
_cod_data_source_block           Gd14
_cod_original_cell_volume        54264(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7020032