Temperature-induced isosymmetric reversible structural phase transition in catena-[pyridinium tris(μ2-bromo)-cadmium(ii)]
Jin, Jing; Jin, Lei; Su, En-Ben; CrystEngComm 16 (2014) 9284–; doi:10.1039/C4CE00799A

data_7217821
_publ_section_title
;
 Temperature-induced isosymmetric reversible structural phase transition
 in catena-[pyridinium tris(\m2-bromo)-cadmium(ii)]
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9284
_journal_paper_doi               10.1039/C4CE00799A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'Br3 Cd, C5 H6 N '
_chemical_formula_sum            'C5 H6 Br3 Cd N'
_chemical_formula_weight         432.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6903(15)
_cell_length_b                   18.058(4)
_cell_length_c                   7.1118(14)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.65
_cell_volume                     987.6(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4972
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    14.281
_exptl_absorpt_correction_T_max  0.024
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    2.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0217(8)
_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   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0201P)^2^+1.4485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                566
_reflns_number_total             651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00799a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7217820--7217821.cif.'
_cod_original_cell_volume        987.6(3)
_cod_original_sg_symbol_Hall     '-C 2c 2 '
_cod_original_sg_symbol_H-M      ' C m c m '
_cod_database_code               7217821