Lanthanide-Based Coordination Polymers Assembled from Derivatives of 3,5-Dihydroxy Benzoates: Syntheses, Crystal Structures, and Photophysical Properties
Sarika Sivakumar; M. L. P. Reddy; Alan H. Cowley; Rachel R. Butorac; Inorganic Chemistry 50 (2011) 4882–4891; doi:10.1021/ic2001249

data_4325188
_publ_section_title
;
 Lanthanide-Based Coordination Polymers Assembled from Derivatives of
 3,5-Dihydroxy Benzoates: Syntheses, Crystal Structures, and Photophysical
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4882
_journal_page_last               4891
_journal_paper_doi               10.1021/ic2001249
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C57 H49 Gd N6 O14, O1 H2'
_chemical_formula_sum            'C57 H51 Gd N6 O15'
_chemical_formula_weight         1217.29
_chemical_name_systematic
;
 ?
;
_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                 99.711(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.109(4)
_cell_length_b                   15.3430(14)
_cell_length_c                   9.8617(9)
_cell_measurement_reflns_used    7244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0282
_cell_measurement_theta_min      2.0983
_cell_volume                     5534.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36200
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     783
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+6.4524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                5057
_reflns_number_total             6317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2001249_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4325188