Investigation of a new organic/inorganic hybrid crystal tri(p-chloro-anilium) pentabromocadmate(II) by in situ PXRD and FTIR methods: Thermal stability and the route to suppress its decomposition
Cao, Lili; Liu, Zhi; Wang, Tao; Dai, Hongxia; Zhang, Liangmin; Tao, Xutang; Cui, Deliang; CrystEngComm 14 (2012) 5795–; doi:10.1039/c2ce25571e

data_7208527
_publ_section_title
;
 Investigation of a new organic/inorganic hybrid crystal
 tri(p-chloro-anilium) pentabromocadmate(II) by in situ PXRD and FTIR
 methods: Thermal stability and the route to suppress its decomposition
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5795
_journal_paper_doi               10.1039/c2ce25571e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'Br5 Cd, 3(C6 H7 Cl N)'
_chemical_formula_sum            'C18 H21 Br5 Cd Cl3 N3'
_chemical_formula_weight         897.68
_chemical_name_common            'Bis(4-chloro-anilinium) pentabromocadmate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.649(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.033(2)
_cell_length_b                   8.0189(12)
_cell_length_c                   23.103(4)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.35
_cell_measurement_theta_min      4.85
_cell_volume                     2745.6(7)
_computing_cell_refinement       'XSCANS (Bruker,1996)'
_computing_data_collection       'XSCANS (Bruker,1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SIR97 (Altomare,1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6794
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.376
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XSCANS(Bruker,1996)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00323(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                2960
_reflns_number_total             5305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25571e.txt
_cod_data_source_block           0491
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208527