Diverse architectures and luminescence properties of two novel copper(i) coordination polymers assembled from 2,6-bis[3-(pyrid-4-yl)-1,2,4-triazolyl]pyridine ligands
Pan, Jie; Liu, Cai-Ping; Jiang, Fei-Long; Wu, Ming-Yan; Chen, Lian; Qian, Jin-Jie; Su, Kong-Zhao; Wan, Xiu-Yan; Hong, Mao-Chun; CrystEngComm 17 (2015) 1541–; doi:10.1039/C4CE02351J

data_7219238
_publ_section_title
;
 Diverse architectures and luminescence properties of two novel copper(i)
 coordination polymers assembled from
 2,6-bis[3-(pyrid-4-yl)-1,2,4-triazolyl]pyridine ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1541
_journal_paper_doi               10.1039/C4CE02351J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C39 H22 Cu5 N19 O2'
_chemical_formula_weight         1106.46
_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
;
2014-11-18 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                79.59(3)
_cell_angle_beta                 76.45(3)
_cell_angle_gamma                79.82(4)
_cell_formula_units_Z            2
_cell_length_a                   11.446(10)
_cell_length_b                   13.434(14)
_cell_length_c                   15.352(15)
_cell_measurement_reflns_used    6756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.0624
_cell_volume                     2235(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_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_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Mercury
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23199
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.6455
_exptl_absorpt_correction_T_min  0.5331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.633
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.3222
_reflns_number_gt                6147
_reflns_number_total             10079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02351j2.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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219237--7219238.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219238