Polymorphic Ln(iii) and BPTC-based porous metal‒organic frameworks with visible, NIR photoluminescent and magnetic properties
Zhang, Liying; Song, Tianyou; Xu, Jianing; Sun, Jiayin; Zeng, Shuangli; Wu, Yuncong; Fan, Yong; Wang, Li; CrystEngComm 16 (2014) 2440–; doi:10.1039/c3ce42181c

data_7213798
_publ_section_title
;
 Polymorphic Ln(iii) and BPTC-based porous metal--organic frameworks with
 visible, NIR photoluminescent and magnetic properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2440
_journal_paper_doi               10.1039/c3ce42181c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C16 H6 Nd O10'
_chemical_formula_sum            'C16 H6 Nd O10'
_chemical_formula_weight         502.45
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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                 102.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.143(2)
_cell_length_b                   24.875(5)
_cell_length_c                   19.669(4)
_cell_measurement_reflns_used    4383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     5791(2)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6601
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         3.297
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6601
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.442
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0882P)^2^+19.8408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                5339
_reflns_number_total             6601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42181c.txt
_cod_data_source_block           1
_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      c2/c
_cod_original_formula_sum        'C16 H6 Nd O10 '
_cod_database_code               7213798