Syntheses, structures and photoluminescent properties of cadmium(ii), silver(i) and copper(i) complexes with novel long chain tetradentate ligands
Ouyang, Xing-Mei; Liu, De-Jun; Okamura, Taka-aki; Bu, Hong-Wei; Sun, Wei-Yin; Tang, Wen-Xia; Ueyama, Norikazu; Dalton Transactions  (2003) 1836–; doi:10.1039/b300479a

data_7012717
_publ_section_title
;
 Syntheses, structures and photoluminescent properties of cadmium(ii),
 silver(i) and copper(i) complexes with novel long chain tetradentate
 ligands
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1836
_journal_paper_doi               10.1039/b300479a
_journal_year                    2003
_chemical_formula_moiety         '[Cu(L2)]BF4'
_chemical_formula_sum            'C24 H24 B Cu F4 N6'
_chemical_formula_weight         546.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Wed Sep 11 21:35:19 2002'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.56(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.70(2)
_cell_length_b                   9.979(16)
_cell_length_c                   19.23(4)
_cell_measurement_reflns_used    11796
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2477(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1550
_diffrn_reflns_av_sigmaI/netI    0.1886
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2185
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2255
_reflns_number_total             5647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300479a.txt
_cod_data_source_block           '[Cu(L2)]BF4_(5)'
_cod_original_cell_volume        2478(8)
_cod_database_code               7012717