Construction of a series of lanthanide metal‒organic frameworks: synthesis, structure, luminescence and white light emission
Shen, Lanlan; Yang, Lu; Fan, Yong; Wang, Li; Xu, Jianing; CrystEngComm 17 (2015) 9363–; doi:10.1039/C5CE01718A

data_7223147
_publ_section_title
;
 Construction of a series of lanthanide metal--organic frameworks:
 synthesis, structure, luminescence and white light emission
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9363
_journal_paper_doi               10.1039/C5CE01718A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C11 H3 Gd2 N O20'
_chemical_formula_weight         783.64
_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
;
2015-08-21 deposited with the CCDC.
2015-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.86(3)
_cell_angle_beta                 102.68(3)
_cell_angle_gamma                106.85(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2340(16)
_cell_length_b                   10.489(2)
_cell_length_c                   13.085(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1044.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10291
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    6.393
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+2.1618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                4336
_reflns_number_total             4714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01718a2.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223145--7223147.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223147