The mixed-ligand strategy to assemble a europium metal-organic framework with a 2-fold-interpenetrated network
Wen, Ji-Wu; Chen, Wen-Tong; Zhang, Zhuan-Xia; Tao, Wen-Jing; Liu, Chao; Journal of Solid State Chemistry 263 (2018) 30–35; doi:10.1016/j.jssc.2018.04.006

data_1561042
_publ_section_title
;
 The mixed-ligand strategy to assemble a europium metal-organic framework
 with a 2-fold-interpenetrated network
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              30
_journal_page_last               35
_journal_paper_doi               10.1016/j.jssc.2018.04.006
_journal_volume                  263
_journal_year                    2018
_chemical_formula_moiety         Eu2Cl2(H3O)2(C17H12N3O4)2(C8H4O4)
_chemical_formula_sum            'C42 H34 Cl2 Eu2 N6 O14'
_chemical_formula_weight         1221.57
_chemical_name_common            Eu2Cl2(H3O)2(C17H12N3O4)2(C8H4O4)
_chemical_name_systematic
; 
'Eu2Cl2(H3O)2(C17H12N3O4)2(C8H4O4)' 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.130(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.1461(12)
_cell_length_b                   21.3948(17)
_cell_length_c                   7.7251(3)
_cell_measurement_reflns_used    6755
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.67753
_cell_volume                     4475.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.707
_diffrn_measured_fraction_theta_max 0.707
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8527
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;                                                            
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)    
Empirical absorption correction using spherical harmonics,   
 implemented in SCALE3 ABSPACK scaling algorithm.            
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00077(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    theo
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0622P)^2^+154.2815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                2510
_reflns_number_total             2800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-263-30.CIF
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1561042