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_7214915
_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            'C29 H22.5 Cd N8 O5.75'
_chemical_formula_weight         687.46
_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                99.54(3)
_cell_angle_beta                 98.62(3)
_cell_angle_gamma                90.56(3)
_cell_formula_units_Z            2
_cell_length_a                   10.487(2)
_cell_length_b                   11.160(2)
_cell_length_c                   12.296(3)
_cell_measurement_reflns_used    6303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.14
_cell_volume                     1402.2(5)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       low
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13624
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.774
_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    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             693
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.136
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0538
_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^)+(0.1199P)^2^+1.4187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                5366
_reflns_number_total             6303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26263k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C29 H22.50 Cd N8 O5.75'
_cod_database_code               7214915