Synthesis, structural characterization and photoluminescence property of four di(mono)acylhydrazidate-coordinated Cd2+ and Zn2+ compounds
Jin, Juan; Bai, Fu-Quan; Li, Guang-Hua; Jia, Ming-Jun; Zhao, Jin-Jing; Jia, Hong-Li; Yu, Jie-Hui; Xu, Ji-Qing; CrystEngComm 14 (2012) 8162–; doi:10.1039/c2ce26263k

data_7214917
_publ_section_title
;
 Synthesis, structural characterization and photoluminescence property of
 four di(mono)acylhydrazidate-coordinated Cd2+ and Zn2+ compounds
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8162
_journal_paper_doi               10.1039/c2ce26263k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C28 H20 Cd N6 O8 S'
_chemical_formula_weight         712.98
_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                66.01(3)
_cell_angle_beta                 84.96(3)
_cell_angle_gamma                76.27(3)
_cell_formula_units_Z            2
_cell_length_a                   10.346(2)
_cell_length_b                   11.139(2)
_cell_length_c                   13.478(3)
_cell_measurement_reflns_used    6239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.11
_cell_volume                     1378.5(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13520
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Process-auto', Higashi, T.(1995).Program for Absorption Correction.
Rigaku Corporation, Tokyo,Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.185
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0649P)^2^+0.0103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                5565
_reflns_number_total             6239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26263k.txt
_cod_data_source_block           3
_cod_original_cell_volume        1378.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214917