Mechanochemical Reactions of Coordination Polymers by Grinding with KBr
Mangayarkarasi Nagarathinam; Anjana Chanthapally; Saul Lapidus; Peter W. Stephens; Jagadese J. Vittal; Chem.Commun. 48 (2012) 2585–; doi:10.1039/c2cc17358a

data_7107435
_publ_section_title
;
 Mechanochemical Reactions of Coordination Polymers by Grinding with KBr
;
_journal_name_full               Chem.Commun.
_journal_page_first              2585
_journal_paper_doi               10.1039/c2cc17358a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C12 H10 Br2 Cd N2'
_chemical_formula_sum            'C12 H10 Br2 Cd N2'
_chemical_formula_weight         454.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.568(3)
_cell_angle_beta                 86.280(4)
_cell_angle_gamma                86.248(6)
_cell_formula_units_Z            1
_cell_length_a                   3.91426(17)
_cell_length_b                   8.8696(8)
_cell_length_c                   9.4343(5)
_cell_measurement_temperature    295
_cell_volume                     320.97(4)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      295
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700142
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       CdBrbpe
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        30.0
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        5201
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        30.0
_pd_proc_2theta_range_min        4.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 10 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.05234
_pd_proc_ls_prof_wR_expected     0.0292
_pd_proc_ls_prof_wR_factor       0.06702
_pd_proc_wavelength              0.700142
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   2.295
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c2cc17358a.txt
_cod_data_source_block           CdBrbpe
_cod_database_code               7107435