Assembly of Cerium(III) 2,2′-Bipyridine-5,5′-dicarboxylate-based Metal‒Organic Frameworks by Solvent Tuning
Ayhan, Ozan; Malaestean, Iurie L.; Ellern, Arkady; van Leusen, Jan; Baca, Svetlana G.; Kögerler, Paul; Crystal Growth & Design 14 (2014) 3541–; doi:10.1021/cg500815v

data_4511422
_publ_section_title
;
 Assembly of Cerium(III)
 2,2&#x2032;-Bipyridine-5,5&#x2032;-dicarboxylate-based Metal--Organic
 Frameworks by Solvent Tuning
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3541
_journal_paper_doi               10.1021/cg500815v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C75 H53 Ce4 N13 O30, 9(C3 H7 N O)'
_chemical_formula_sum            'C102 H116 Ce4 N22 O39'
_chemical_formula_weight         2834.64
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.4720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   52.533(4)
_cell_length_b                   28.740(2)
_cell_length_c                   16.9133(14)
_cell_measurement_reflns_used    8024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.45
_cell_volume                     25257(3)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            148612
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         0.784
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             11408
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
SQUEEZE indicated existence of approximately nine diffused DMFA molecules
per asymmetric unit. The final formula was corrected taking into account 
diffused solvent to obtain true metric information  
;
_refine_diff_density_max         6.061
_refine_diff_density_min         -3.072
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         25712
_refine_ls_number_restraints     930
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+1500.8563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19558
_reflns_number_total             25712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500815v_si_003.cif
_cod_data_source_block           c13a02s_sq
_cod_depositor_comments
'Adding full bibliography for 4511422--4511423.cif.'
_cod_original_cell_volume        25257(4)
_cod_database_code               4511422
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.829
_shelxl_version_number           2013-4
_shelx_res_checksum              20048
_shelx_hkl_checksum              93831
_shelx_fab_checksum              87256