Three-Dimensional Extended Frameworks Constructed from Dinuclear Lanthanide(III) 1,4-Naphthalenedicarboxylate Units with Bis(2,2′-biimidazole) Templates: Syntheses, Structures, and Magnetic and Luminescent Properties
Lu, Ying-Bing; Jian, Fang-Mei; Jin, Shuang; Zhao, Jun-Wei; Xie, Yong-Rong; Luo, Guo-Tian; Crystal Growth & Design 14 (2014) 1684–; doi:10.1021/cg401825f

data_4510341
_publ_section_title
;
 Three-Dimensional Extended Frameworks Constructed from Dinuclear
 Lanthanide(III) 1,4-Naphthalenedicarboxylate Units with
 Bis(2,2&#x2032;-biimidazole) Templates: Syntheses, Structures, and
 Magnetic and Luminescent Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1684
_journal_paper_doi               10.1021/cg401825f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety
'[C6H7N4]2[Sm2(C12H6O4)4(H2O)4]\\times 1/2H2O'
_chemical_formula_sum            'C60 H43 N8 O18.5 Sm2'
_chemical_formula_weight         1472.72
_chemical_melting_point          ?
_chemical_name_common
;
 [C6H7N4]2[Sm2(C12H6O4)4(H2O)4]\\times 1/2H2O
;
_chemical_name_systematic
;
 [C6H7N4]2[Sm2(C12H6O4)4(H2O)2]\\times 1/2H2O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.898(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0803(7)
_cell_length_b                   15.5854(3)
_cell_length_c                   15.6694(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5471.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37629
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         9841
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                9308
_reflns_number_total             9841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401825f_si_002.cif
_cod_data_source_block           14
_cod_depositor_comments
;
 Replacing the "&#x00A1;&#x00A4;" substring with the "\\times " substring in
 the values of the _chemical_formula_moiety, _chemical_name_common and
 _chemical_name_systematic data items.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C60 H43 N8 O18.50 Sm2'
_cod_database_code               4510341