A series of d10coordination polymers constructed with a rigid tripodal imidazole ligand and varied polycarboxylates: syntheses, structures and luminescence properties
Xue, Zhenzhen; Sheng, Tianlu; Wang, Yanlong; Hu, Shengmin; Wen, Yuehong; Wang, Yong; Li, Haoran; Fu, Ruibiao; Wu, Xintao; CrystEngComm 17 (2015) 2004–; doi:10.1039/C4CE02551B

data_7219376
_publ_section_title
;
 A series of d10coordination polymers constructed with a rigid tripodal
 imidazole ligand and varied polycarboxylates: syntheses, structures and
 luminescence properties
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              2004
_journal_paper_doi               10.1039/C4CE02551B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C47 H51 Cd2 N17 O14'
_chemical_formula_weight         1302.85
_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
;
2015-01-16 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.058(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.838(9)
_cell_length_b                   13.738(3)
_cell_length_c                   25.355(6)
_cell_measurement_reflns_used    17209
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.2608
_cell_volume                     12135(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Saturn724HG
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58409
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7526
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
 one disordered N,N-dimethylformamide and one disordered water molecules 
 were removed from the asymmetric unit by the SQUEEZE process.
;
_refine_diff_density_max         2.091
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         13838
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1166P)^2^+118.9895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                11828
_reflns_number_total             13838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02551b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219375--7219379.cif.
;
_cod_original_cell_volume        12136(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219376