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_7033808
_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            'C10 H24 Cd Cl2 N4 S2'
_chemical_formula_weight         447.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_audit_update_record
;
2015-01-19 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                107.00(3)
_cell_angle_beta                 105.40(3)
_cell_angle_gamma                101.23(3)
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_cell_length_c                   10.178(2)
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.625
_cell_volume                     464.8(2)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_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 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0271
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4603
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0452P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2009
_reflns_number_total             2120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03799e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033806--7033810.cif.
;
_cod_original_cell_volume        464.76(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033808