Coordination assemblies of CdIIwith 2,2′:6′,2′′-terpyridine (terpy), 2,3,5,6-tetra-(2-pyridyl)pyrazine (tppz) and pseudohalide ions – structural diversification and luminescence properties
Nawrot, Iwona; Machura, Barbara; Kruszynski, Rafał; CrystEngComm 17 (2015) 830–; doi:10.1039/C4CE02140A

data_7218865
_publ_section_title
;
 Coordination assemblies of CdIIwith
 2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-terpyridine (terpy),
 2,3,5,6-tetra-(2-pyridyl)pyrazine (tppz) and pseudohalide ions --
 structural diversification and luminescence properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              830
_journal_paper_doi               10.1039/C4CE02140A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C15 H13 Cd N7 O4'
_chemical_formula_sum            'C15 H13 Cd N7 O4'
_chemical_formula_weight         467.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-09 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.222(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3280(5)
_cell_length_b                   13.9183(5)
_cell_length_c                   13.8508(6)
_cell_measurement_reflns_used    8822
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      29.2402
_cell_measurement_theta_min      3.4353
_cell_volume                     1698.00(14)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19921
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis RED, (2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0288P)^2^+0.8733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                2510
_reflns_number_total             2999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02140a2.cif
_cod_data_source_block           cd63
_cod_depositor_comments
'Adding full bibliography for 7218862--7218870.cif.'
_cod_original_cell_volume        1698.00(13)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7218865