Excitation wavelength-induced color-tunable and white-light emissions in lanthanide(iii) coordination polymers constructed using an environment-dependent luminescent tetrazolate‒dicarboxylate ligand
Xiao, Yu; Wang, Shuai-Hua; Zheng, Fa-Kun; Wu, Mei-Feng; Xu, Ju; Liu, Zhi-Fa; Chen, Jun; Li, Rong; Guo, Guo-Cong; CrystEngComm 18 (2016) 721–; doi:10.1039/C5CE02140E

data_7223542
_publ_section_title
;
 Excitation wavelength-induced color-tunable and white-light emissions in
 lanthanide(iii) coordination polymers constructed using an
 environment-dependent luminescent tetrazolate--dicarboxylate ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              721
_journal_paper_doi               10.1039/C5CE02140E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C15 H13 N4 O8 Gd, 5.5(H2 O)'
_chemical_formula_sum            'C15 H24 Gd N4 O13.5'
_chemical_formula_weight         633.63
_chemical_melting_point          ?
_chemical_name_common            'C15 H24 Gd N4 O13.50'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.202(4)
_cell_angle_beta                 91.845(4)
_cell_angle_gamma                107.559(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0892(4)
_cell_length_b                   9.4506(6)
_cell_length_c                   13.9220(7)
_cell_measurement_reflns_used    4155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6850
_cell_measurement_theta_min      2.8300
_cell_volume                     1133.23(11)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w 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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7732
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4223
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+3.1096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                3868
_reflns_number_total             4223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02140e2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223540--7223543.cif.
;
_cod_original_cell_volume        1133.23(10)
_cod_original_formula_sum        'C15 H24 Gd N4 O13.50'
_cod_database_code               7223542