The role of structure and the metal ion in the fluorescence sensing of nitro compounds for a series of lanthanide(iii) 9,10-anthracene dicarboxylate coordination polymers.
Quah, Hong Sheng; Ng, Li Ting; Vittal, Jagadese J.; Dalton transactions (Cambridge, England : 2003) 47 (2017) 264–268; doi:10.1039/c7dt04128d

data_7044974
_publ_section_title
;
 The role of structure and the metal ion in the fluorescence sensing of
 nitro compounds for a series of lanthanide(iii) 9,10-anthracene
 dicarboxylate coordination polymers.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              264
_journal_page_last               268
_journal_paper_doi               10.1039/c7dt04128d
_journal_volume                  47
_journal_year                    2017
_chemical_formula_sum            'C30 H30 Ho O9 S3'
_chemical_formula_weight         795.65
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-05 deposited with the CCDC.
2017-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.229(2)
_cell_length_b                   15.229(2)
_cell_length_c                   23.906(4)
_cell_measurement_reflns_used    1832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.67
_cell_volume                     4801.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0339
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11460
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2382
_exptl_crystal_size_max          0.276
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2660
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_refine_ls_R_factor_all          0.0604
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+35.0531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2222
_reflns_number_total             2660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04128d2.cif
_cod_data_source_block           h009
_cod_depositor_comments
;
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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7044973--7044974.cif.
;
_cod_original_cell_volume        4801.3(16)
_cod_database_code               7044974
_shelx_estimated_absorpt_t_min   0.521
_shelx_estimated_absorpt_t_max   0.689
_shelxl_version_number           2014-3
_shelx_res_checksum              29758