Syntheses, structures and luminescent properties of two new two-fold interpenetrating 2D coordination polymers based on 4′-(4-carboxyphenyl)-4,2′:6′,4″-terpyridine
Yuan, Fei; An, Ran; Hu, Huai-Ming; Shen, Sa-Sa; Wang, Xiaofang; Yang, Meng-Lin; Xue, Ganglin; Inorganic Chemistry Communications 56 (2015) 1–; doi:10.1016/j.inoche.2015.03.031

data_4345987
_publ_section_title
;
 Syntheses, structures and luminescent properties of two new two-fold
 interpenetrating 2D coordination polymers based on
 4&#x2032;-(4-carboxyphenyl)-4,2&#x2032;:6&#x2032;,4&#x2033;-terpyridine
;
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              1
_journal_paper_doi               10.1016/j.inoche.2015.03.031
_journal_volume                  56
_journal_year                    2015
_chemical_formula_sum            'C44 H28 Cd N6 O5.75'
_chemical_formula_weight         845.12
_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
_cell_angle_alpha                88.974(3)
_cell_angle_beta                 72.615(2)
_cell_angle_gamma                84.665(3)
_cell_formula_units_Z            4
_cell_length_a                   15.265(2)
_cell_length_b                   15.593(2)
_cell_length_c                   16.937(2)
_cell_measurement_reflns_used    1040
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.77
_cell_measurement_theta_min      2.44
_cell_volume                     3830.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.1747
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19351
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         13416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0751
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                6707
_reflns_number_total             13416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            inc05928-mmc2.cif
_cod_data_source_block           nw1481_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_cell_volume        3830.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345987