Two novel six-coordinated cadmium(II) and zinc(II) complexes from carbazate β-diketonate: crystal structures, enhanced two-photon absorption and biological imaging application.
Nie, Cuiyun; Zhang, Qiong; Ding, Hongjuan; Huang, Bei; Wang, Xinyan; Zhao, Xianghua; Li, Shengli; Zhou, Hongping; Wu, Jieying; Tian, Yupeng; Dalton transactions (Cambridge, England : 2003) 43 (2014) 599–608; doi:10.1039/c3dt51318a

data_7028230
_publ_section_title
;
 Two novel six-coordinated cadmium(II) and zinc(II) complexes from
 carbazate \b-diketonate: crystal structures, enhanced two-photon
 absorption and biological imaging application.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              599
_journal_page_last               608
_journal_paper_doi               10.1039/c3dt51318a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C40 H38 F6 N2 O6 Zn'
_chemical_formula_weight         822.09
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.911(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.0836(13)
_cell_length_b                   5.2684(2)
_cell_length_c                   20.2085(6)
_cell_measurement_reflns_used    1366
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.81
_cell_measurement_theta_min      2.60
_cell_volume                     4039.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       phi
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0932
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2804
_refine_ls_wR_factor_ref         0.3292
_reflns_number_gt                1964
_reflns_number_total             3527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51318a.txt
_cod_data_source_block           ncy2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7028230