Two series of Ln(iii)‒Ag(i) heterometallic‒organic frameworks constructed from isonicotinate and 2,2′-biphenyldicarboxylate: synthesis, structure and photoluminescence properties
Lin, Xiao-Ming; Ding, Yu-Jia; Liang, Shui-Mei; Ge, Si-Xiao; Wei, Lei-Ming; Xie, Ji-Qing; Zhang, Gang; Cai, Yue-Peng; CrystEngComm 17 (2015) 3800–; doi:10.1039/C5CE00478K

data_7219998
_publ_section_title
;
 Two series of Ln(iii)--Ag(i) heterometallic--organic frameworks
 constructed from isonicotinate and 2,2&#x2032;-biphenyldicarboxylate:
 synthesis, structure and photoluminescence properties
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3800
_journal_paper_doi               10.1039/C5CE00478K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C40 H32 Ag N2 Nd2 O16, 2(N0.50 O1.50), 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C40 H36 Ag N3 Nd2 O21'
_chemical_formula_weight         1291.07
_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
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.544(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.313(12)
_cell_length_b                   8.866(4)
_cell_length_c                   23.638(12)
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.16
_cell_volume                     4954(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12270
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  0.7857
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.143
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4466
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0967
_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^)+(0.1969P)^2^+113.8761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2915
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                3255
_reflns_number_total             4466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00478k2.cif
_cod_data_source_block           Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219998--7220003.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219998