Towards an environmentally-friendly laboratory: dimensionality and reactivity in the mechanosynthesis of metal-organic compounds.
Strukil, Vjekoslav; Fábián, László; Reid, David G.; Duer, Melinda J.; Jackson, Graham J.; Eckert-Maksić, Mirjana; Friščić, Tomislav; Chemical communications (Cambridge, England) 46 (2010) 9191–9193; doi:10.1039/c0cc03822a

data_7112820
_publ_section_title
;
 Towards an environmentally-friendly laboratory: dimensionality and
 reactivity in the mechanosynthesis of metal-organic compounds.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9191
_journal_page_last               9193
_journal_paper_doi               10.1039/c0cc03822a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C4 H8 Cd Cl2 N8'
_chemical_formula_sum            'C4 H8 Cd Cl2 N8'
_chemical_formula_weight         351.48
_chemical_name_common            complex12
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2009-10-30T15:17
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-10-30T15:17 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.185(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.76924(14)
_cell_length_b                   8.46664(23)
_cell_length_c                   17.1444(5)
_cell_measurement_temperature    298
_cell_volume                     544.89(3)
_computing_structure_refinement  GSAS
_computing_structure_solution    DASH
_diffrn_ambient_temperature      298
_diffrn_detector                 RTMS
_diffrn_detector_type            XCelerator
_diffrn_measurement_device_type  'Philips XPert Pro'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_polarisn_ratio 0.678
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_correction_T_max  0.94031
_exptl_absorpt_correction_T_min  0.47498
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 3
Surface roughness abs. correction (Suortti)
Terms = 0.10000E-02 0.73955E-01
Correction is not refined.
;
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_pd_block_id
2009-10-30T15:17|R1|Laszlo_Fabian|Philips_Xpert_Pro
_pd_calc_method                  'Rietveld Refinement'
_pd_char_particle_morphology     'fine powder'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        59.962
_pd_meas_2theta_range_min        4.002
_pd_meas_number_of_points        2799
_pd_meas_scan_method             step
_pd_phase_name                   complex12
_pd_prep_cool_rate               0
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        59.962
_pd_proc_2theta_range_min        4.002
_pd_proc_info_data_reduction     none
_pd_proc_info_datetime           2009-10-30T15:17:08
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 12 terms.
Shifted Chebyshev function of 1st kind
1: 743.502 2: -748.052 3: 328.325 4: -106.142
5: 22.1998 6: 2.99211 7: -22.0011 8: 24.7328
9: -16.8724 10: 3.12562 11: -0.104129 12: 0.660493
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.93805 h= 0.000 k= 1.000 l= 0.000
Prefered orientation correction range: Min= 0.90853, Max= 1.21149
;
_pd_proc_ls_profile_function
;
CW Profile function number 3 with 19 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0332
_pd_proc_ls_prof_wR_expected     0.0335
_pd_proc_ls_prof_wR_factor       0.0432
_pd_proc_number_of_points        2799
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     64
_refine_ls_number_restraints     25
_refine_ls_R_Fsqd_factor         0.04118
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.544
_reflns_d_resolution_low         8.537
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -11
_reflns_number_total             310
_cod_data_source_file            c0cc03822a.txt
_cod_data_source_block           R1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (12
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (22
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        544.888(35)
_cod_database_code               7112820
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000