Lanthanide−Organic Framework of a Rigid Bis-Gd Complex: Composed by Carbonate Ions Spacers
Gunanathan, Chidambaram; Diskin-Posner, Yael; Milstein, David; Crystal Growth & Design 10 (2010) 4235–; doi:10.1021/cg100843k

data_4502000
_publ_section_title
;
 Lanthanide&#x2212;Organic Framework of a Rigid Bis-Gd Complex: Composed
 by Carbonate Ions Spacers
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4235
_journal_paper_doi               10.1021/cg100843k
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety
'2(C40 H32 Gd2 N6 O16), 2(C O3), 8Na, 20(H2 O)'
_chemical_formula_sum            'C164 H218 Gd8 N24 Na16 O121'
_chemical_formula_weight         6087.46
_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                92.986(2)
_cell_angle_beta                 107.8713(7)
_cell_angle_gamma                107.624(3)
_cell_formula_units_Z            1
_cell_length_a                   18.5386(2)
_cell_length_b                   18.6236(7)
_cell_length_c                   27.2733(6)
_cell_measurement_reflns_used    34877
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     8431.4(4)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package Bruker-Nonius'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altmore et al, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.1388
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            113377
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.7888
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3026
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         3.801
_refine_diff_density_min         -2.976
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         34894
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1652P)^2^+8.0557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2559
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                25846
_reflns_number_total             34894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100843k_si_001.cif
_cod_data_source_block           m832_3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502000