New 1-D and 3-D thiocyanatocadmates modified by various amine molecules and Cl(-)/CH3COO(-) ions: synthesis, structural characterization, thermal behavior and photoluminescence properties.
Guo, Bing; Zhang, Xiao; Wang, Yan-Ning; Huang, Jing-Jing; Yu, Jie-Hui; Xu, Ji-Qing; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5095–5105; doi:10.1039/c4dt03799e

data_7033806
_publ_section_title
;
 New 1-D and 3-D thiocyanatocadmates modified by various amine molecules
 and Cl(-)/CH3COO(-) ions: synthesis, structural characterization, thermal
 behavior and photoluminescence properties.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5095
_journal_page_last               5105
_journal_paper_doi               10.1039/c4dt03799e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C12 H10 Cd Cl2 N6 S2'
_chemical_formula_weight         485.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-19 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.486(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1335(9)
_cell_length_b                   3.9687(3)
_cell_length_c                   17.0383(12)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9987
_cell_measurement_theta_min      2.5446
_cell_volume                     847.83(11)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0208
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4465
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0306P)^2^+0.4193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                1436
_reflns_number_total             1489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03799e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7033806--7033810.cif.'
_cod_original_cell_volume        847.83(10)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7033806
_diffrn_reflns_uneti_sigmai/neti 0.0150