Functionalization of Microporous Lanthanide-Based Metal-Organic Frameworks by Dicarboxylate Ligands with Methyl-Substituted Thieno[2,3-b]thiophene Groups: Sensing Activities and Magnetic Properties.
Wang, Suna; Cao, Tingting; Yan, Hui; Li, Yunwu; Lu, Jing; Ma, Ranran; Li, Dacheng; Dou, Jianmin; Bai, Junfeng; Inorganic chemistry 55 (2016) 5139–5151; doi:10.1021/acs.inorgchem.5b02801

data_4347146
_publ_section_title
;
 Functionalization of Microporous Lanthanide-Based Metal-Organic
 Frameworks by Dicarboxylate Ligands with Methyl-Substituted
 Thieno[2,3-b]thiophene Groups: Sensing Activities and Magnetic
 Properties.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5139
_journal_page_last               5151
_journal_paper_doi               10.1021/acs.inorgchem.5b02801
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C16.5 H17.5 Er N0.5 O9 S3'
_chemical_formula_weight         630.27
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.972(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3205(9)
_cell_length_b                   12.2748(3)
_cell_length_c                   19.6085(7)
_cell_measurement_reflns_used    3239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.52
_cell_volume                     5314.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0389
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_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9861
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  0.4584
_exptl_absorpt_correction_T_min  0.4266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         2.119
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4690
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0505
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_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^)+(0.0458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                3671
_reflns_number_total             4690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02801_si_004.cif
_cod_data_source_block           1424434
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C16.5 H17.5 N0.5 Er O9 S3'
_cod_database_code               4347146