#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:58:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180242 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/28/7112819.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7112819
loop_
_publ_author_name
'Strukil, Vjekoslav'
'Fábián, László'
'Reid, David G.'
'Duer, Melinda J.'
'Jackson, Graham J.'
'Eckert-Maksić, Mirjana'
'Friščić, Tomislav'
_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         'C2 H4 Cd Cl2 N4'
_chemical_formula_sum            'C2 H4 Cd Cl2 N4'
_chemical_formula_weight         267.40
_chemical_name_common            complex11
_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             2009-10-09T17:25
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-10-09T17:25 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.0015(24)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.86493(22)
_cell_length_b                   8.96114(33)
_cell_length_c                   10.8252(5)
_cell_measurement_temperature    298
_cell_volume                     655.82(4)
_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 0.532
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_correction_T_max  0.86719
_exptl_absorpt_correction_T_min  0.31983
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 3
Surface roughness abs. correction (Suortti)
Terms = 0.39824E-01 0.15800
;
_exptl_crystal_density_diffrn    2.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_pd_block_id                     2009-10-09T17:25|X1|L_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                   complex11
_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           2009-10-09T17:25:30
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 8 terms.
Shifted Chebyshev function of 1st kind
1: 745.461 2: -758.967 3: 343.824 4: -116.147
5: 29.0831 6: 0.254761 7: -13.5282 8: 21.5003
;
_pd_proc_ls_peak_cutoff          0.00200
_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 0.0020 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0329
_pd_proc_ls_prof_wR_expected     0.0342
_pd_proc_ls_prof_wR_factor       0.0435
_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   1.28
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     59
_refine_ls_number_restraints     25
_refine_ls_R_Fsqd_factor         0.05334
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_details     1/σ(Yobs)²
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.544
_reflns_d_resolution_low         6.860
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_total             373
_cod_data_source_file            c0cc03822a.txt
_cod_data_source_block           X1_publ
_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 (15
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 (31
time).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        655.82(5)
_cod_database_code               7112819
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cd Cd1 0.7466(4) 0.09534(22) 0.47639(24) 1.0 Uiso 0.0483(11) 4
Cl Cl2 1.0384(10) 0.0565(7) 0.3473(6) 1.0 Uiso 0.0471(32) 4
Cl Cl3 0.5547(10) -0.1530(7) 0.4075(6) 1.0 Uiso 0.0405(31) 4
N N4 0.8603(20) 0.3277(10) 0.5792(11) 1.0 Uiso 0.0255(31) 4
C C5 0.9692(16) 0.3163(14) 0.6908(14) 1.0 Uiso 0.0255(31) 4
N N6 1.0572(26) 0.3043(19) 0.7917(14) 1.0 Uiso 0.0255(31) 4
C C7 0.7937(12) 0.4686(8) 0.5430(8) 1.0 Uiso 0.0255(31) 4
N N8 0.6954(21) 0.4862(13) 0.4282(10) 1.0 Uiso 0.0255(31) 4
N N9 0.8197(19) 0.5820(11) 0.6215(11) 1.0 Uiso 0.0255(31) 4
H H10 0.6768(32) 0.4114(16) 0.3778(10) 1.0 Uiso 0.031(4) 4
H H11 0.6511(32) 0.5729(16) 0.4032(12) 1.0 Uiso 0.031(4) 4
H H12 0.7760(35) 0.6689(14) 0.5971(15) 1.0 Uiso 0.031(4) 4
H H13 0.8813(33) 0.5692(17) 0.6971(14) 1.0 Uiso 0.031(4) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cd 4.0 0.000 0.000 19.2214 0.59460 17.6444 6.90890 4.46100 24.7008 1.60290
87.4825 5.06940 International_Tables_Vol_C
Cl 8.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550
47.7784 -9.5574 International_Tables_Vol_C
N 16.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 8.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
H 16.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540600 1.000 K\a~1~ 1
1.544400 0.500 K\a~2~ 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cd1 Cl2 86.19(24) 1_555 -1_756 n
Cl2 Cd1 Cl3 97.27(22) 1_555 1_555 n
Cl2 Cd1 Cl3 175.19(26) 1_555 -1_656 n
Cl2 Cd1 N4 98.1(4) 1_555 1_555 n
Cl2 Cd1 N6 87.7(6) 1_555 -2_565 n
Cl2 Cd1 Cl3 87.56(20) -1_756 1_555 n
Cl2 Cd1 Cl3 98.34(22) -1_756 -1_656 n
Cl2 Cd1 N4 90.93(27) -1_756 1_555 n
Cl2 Cd1 N6 169.4(5) -1_756 -2_565 n
Cl3 Cd1 Cl3 84.60(21) 1_555 -1_656 n
Cl3 Cd1 N4 164.4(4) 1_555 1_555 n
Cl3 Cd1 N6 84.7(4) 1_555 -2_565 n
Cl3 Cd1 N4 80.2(4) -1_656 1_555 n
Cl3 Cd1 N6 88.1(5) -1_656 -2_565 n
N4 Cd1 N6 98.5(4) 1_555 -2_565 n
Cd1 Cl2 Cd1 93.81(24) 1_555 -1_756 n
Cd1 Cl3 Cd1 95.40(21) 1_555 -1_656 n
Cd1 N4 C5 116.3(5) 1_555 1_555 n
Cd1 N4 C7 126.4(6) 1_555 1_555 n
C5 N4 C7 116.23(15) 1_555 1_555 n
N4 C5 N6 176.62(18) 1_555 1_555 n
Cd1 N6 C5 151.9(16) -2_666 1_555 n
N4 C7 N8 117.96(14) 1_555 1_555 n
N4 C7 N9 121.55(15) 1_555 1_555 n
N8 C7 N9 120.44(12) 1_555 1_555 n
C7 N8 H10 120.0(4) 1_555 1_555 n
C7 N8 H11 120.0(5) 1_555 1_555 n
H10 N8 H11 119.9(6) 1_555 1_555 n
C7 N9 H12 119.9(5) 1_555 1_555 n
C7 N9 H13 120.01(11) 1_555 1_555 n
H12 N9 H13 120.1(5) 1_555 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl2 2.657(8) 1_555 n
Cd1 Cl2 2.588(6) -1_756 n
Cd1 Cl3 2.628(6) 1_555 n
Cd1 Cl3 2.651(9) -1_656 n
Cd1 N4 2.425(11) 1_555 n
Cd1 N6 2.365(13) -2_454 n
N4 C5 1.310(4) 1_555 n
N4 C7 1.376(4) 1_555 n
C5 N6 1.157(4) 1_555 n
C7 N8 1.317(4) 1_555 n
C7 N9 1.317(4) 1_555 n
N8 H10 0.8600(20) 1_555 n
N8 H11 0.8601(20) 1_555 n
N9 H12 0.8600(20) 1_555 n
N9 H13 0.8602(20) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
5806.0 0.0 1954.65369 .
6037.0 0.0 1957.11072 .
5944.0 0.0 1959.53369 .
5914.0 0.0 1961.92273 .
5960.0 0.0 1964.27832 .
5852.0 0.0 1966.59961 .
5806.0 0.0 1968.88757 .
5868.0 0.0 1971.14221 .
5852.0 0.0 1973.36340 .
5806.0 0.0 1975.55237 .
5730.0 0.0 1977.70752 .
5761.0 0.0 1979.83057 .
5625.0 0.0 1981.92102 .
5550.0 0.0 1983.97888 .
5565.0 0.0 1986.00488 .
5491.0 0.0 1987.99866 .
5388.0 0.0 1989.96033 .
5461.0 0.0 1991.89099 .
5402.0 0.0 1993.78979 .
5300.0 0.0 1995.65698 .
5227.0 0.0 1997.49280 .
5198.0 0.0 1999.29822 .
5069.0 0.0 2001.07263 .
5098.0 0.0 2002.81616 .
4956.0 0.0 2004.52869 .
5041.0 0.0 2006.21143 .
4900.0 0.0 2007.86401 .
4942.0 0.0 2009.48608 .
4830.0 0.0 2011.07837 .
4802.0 0.0 2012.64087 .
4789.0 0.0 2014.17395 .
4720.0 0.0 2015.67761 .
4706.0 0.0 2017.15161 .
4638.0 0.0 2018.59729 .
4638.0 0.0 2020.01331 .
4570.0 0.0 2021.40088 .
4476.0 0.0 2022.75940 .
4382.0 0.0 2024.08960 .
4529.0 0.0 2025.39124 .
4476.0 0.0 2026.66504 .
4382.0 0.0 2027.91064 .
4356.0 0.0 2029.12842 .
4396.0 0.0 2030.31824 .
4212.0 0.0 2031.48096 .
4290.0 0.0 2032.61572 .
4212.0 0.0 2033.72339 .
4122.0 0.0 2034.80371 .
4199.0 0.0 2035.85730 .
4173.0 0.0 2036.88416 .
4122.0 0.0 2037.88379 .
4083.0 0.0 2038.85718 .
4058.0 0.0 2039.80408 .
3969.0 0.0 2040.72522 .
3969.0 0.0 2041.61987 .
4045.0 0.0 2042.48828 .
3969.0 0.0 2043.33118 .
4045.0 0.0 2044.14844 .
3881.0 0.0 2044.93994 .
3807.0 0.0 2045.70630 .
3733.0 0.0 2046.44690 .
3881.0 0.0 2047.16296 .
3919.0 0.0 2047.85425 .
3709.0 0.0 2048.52026 .
3733.0 0.0 2049.16113 .
3721.0 0.0 2049.77808 .
3636.0 0.0 2050.37085 .
3684.0 0.0 2050.93921 .
3660.0 0.0 2051.48315 .
3493.0 0.0 2052.00317 .
3612.0 0.0 2052.49951 .
3588.0 0.0 2052.97192 .
3505.0 0.0 2053.42114 .
3564.0 0.0 2053.84644 .
3422.0 0.0 2054.24878 .
3493.0 0.0 2054.62817 .
3481.0 0.0 2054.98413 .
3469.0 0.0 2055.31665 .
3516.0 0.0 2055.62744 .
3493.0 0.0 2055.91528 .
3364.0 0.0 2056.18042 .
3516.0 0.0 2056.42310 .
3376.0 0.0 2056.64404 .
3399.0 0.0 2056.84277 .
3329.0 0.0 2057.01904 .
3318.0 0.0 2057.17383 .
3364.0 0.0 2057.30688 .
3249.0 0.0 2057.41821 .
3249.0 0.0 2057.50830 .
3181.0 0.0 2057.57690 .
3215.0 0.0 2057.62402 .
3341.0 0.0 2057.65088 .
3341.0 0.0 2057.65649 .
3295.0 0.0 2057.64136 .
3249.0 0.0 2057.60474 .
3136.0 0.0 2057.54810 .
3158.0 0.0 2057.47144 .
3215.0 0.0 2057.37378 .
3091.0 0.0 2057.25635 .
3147.0 0.0 2057.11890 .
3192.0 0.0 2056.96118 .
3147.0 0.0 2056.78418 .
3125.0 0.0 2056.58691 .
3014.0 0.0 2056.37036 .
3102.0 0.0 2056.13452 .
2981.0 0.0 2055.87891 .
3003.0 0.0 2055.60449 .
3036.0 0.0 2055.31030 .
2992.0 0.0 2054.99829 .
2916.0 0.0 2054.66650 .
2938.0 0.0 2054.31641 .
2981.0 0.0 2053.94751 .
2873.0 0.0 2053.56006 .
2938.0 0.0 2053.15454 .
2852.0 0.0 2052.73047 .
2862.0 0.0 2052.28882 .
2809.0 0.0 2051.82861 .
2916.0 0.0 2051.35034 .
2809.0 0.0 2050.85449 .
2841.0 0.0 2050.34131 .
2852.0 0.0 2049.81006 .
2798.0 0.0 2049.26147 .
2788.0 0.0 2048.69556 .
2830.0 0.0 2048.11279 .
2820.0 0.0 2047.51257 .
2735.0 0.0 2046.89563 .
2652.0 0.0 2046.26147 .
2735.0 0.0 2045.61084 .
2673.0 0.0 2044.94324 .
2767.0 0.0 2044.25928 .
2767.0 0.0 2043.55896 .
2673.0 0.0 2042.84216 .
2642.0 0.0 2042.10950 .
2694.0 0.0 2041.36035 .
2611.0 0.0 2040.59497 .
2652.0 0.0 2039.81409 .
2663.0 0.0 2039.01709 .
2550.0 0.0 2038.20496 .
2621.0 0.0 2037.37646 .
2632.0 0.0 2036.53345 .
2520.0 0.0 2035.67444 .
2550.0 0.0 2034.79993 .
2540.0 0.0 2033.91101 .
2540.0 0.0 2033.00671 .
2490.0 0.0 2032.08777 .
2460.0 0.0 2031.15308 .
2520.0 0.0 2030.20459 .
2460.0 0.0 2029.24121 .
2421.0 0.0 2028.26343 .
2480.0 0.0 2027.27112 .
2430.0 0.0 2026.26453 .
2490.0 0.0 2025.24329 .
2500.0 0.0 2024.20837 .
2490.0 0.0 2023.15918 .
2391.0 0.0 2022.09607 .
2430.0 0.0 2021.01929 .
2421.0 0.0 2019.92883 .
2352.0 0.0 2018.82495 .
2352.0 0.0 2017.70715 .
2352.0 0.0 2016.57617 .
2294.0 0.0 2015.43140 .
2381.0 0.0 2014.27417 .
2352.0 0.0 2013.10352 .
2401.0 0.0 2011.91980 .
2314.0 0.0 2010.72266 .
2228.0 0.0 2009.51331 .
2314.0 0.0 2008.29114 .
2294.0 0.0 2007.05615 .
2323.0 0.0 2005.80872 .
2285.0 0.0 2004.54858 .
2162.0 0.0 2003.27649 .
2314.0 0.0 2001.99182 .
2209.0 0.0 2000.69519 .
2190.0 0.0 1999.38623 .
2134.0 0.0 1998.06543 .
2181.0 0.0 1996.73254 .
2144.0 0.0 1995.38843 .
2190.0 0.0 1994.03198 .
2181.0 0.0 1992.66406 .
2181.0 0.0 1991.28479 .
2218.0 0.0 1989.89380 .
2209.0 0.0 1988.49146 .
2209.0 0.0 1987.07813 .
2088.0 0.0 1985.65356 .
2125.0 0.0 1984.21777 .
2125.0 0.0 1982.77124 .
2125.0 0.0 1981.31335 .
2200.0 0.0 1979.84509 .
2107.0 0.0 1978.36572 .
2052.0 0.0 1976.87598 .
2079.0 0.0 1975.37573 .
2070.0 0.0 1973.86475 .
2043.0 0.0 1972.34351 .
2052.0 0.0 1970.81226 .
2061.0 0.0 1969.27039 .
2088.0 0.0 1967.71814 .
2034.0 0.0 1966.15637 .
2052.0 0.0 1964.58447 .
2007.0 0.0 1963.00281 .
2070.0 0.0 1961.41101 .
1998.0 0.0 1959.80981 .
2061.0 0.000485 1958.19885 1958.19812
1971.0 0.000507 1956.57837 1956.57751
1936.0 0.000517 1954.94849 1954.94775
1918.0 0.000521 1953.30896 1953.30823
1998.0 0.000501 1951.66040 1951.65967
1884.0 0.000531 1950.00244 1950.00171
1918.0 0.000521 1948.33557 1948.33484
1998.0 0.000501 1946.65942 1946.65869
1936.0 0.000517 1944.97437 1944.97375
1927.0 0.000519 1943.28052 1943.27991
1901.0 0.000526 1941.57788 1941.57715
1892.0 0.000529 1939.86621 1939.86548
1910.0 0.000524 1938.14600 1938.14539
1892.0 0.000529 1936.41724 1936.41675
1962.0 0.000510 1934.67993 1934.67932
1884.0 0.000531 1932.93433 1932.93384
1936.0 0.000517 1931.18005 1931.17957
1832.0 0.000546 1929.41785 1929.41724
1866.0 0.000536 1927.64709 1927.64685
1954.0 0.000512 1925.86865 1925.86804
1945.0 0.000514 1924.08179 1924.08142
1901.0 0.000526 1922.28723 1922.28674
1866.0 0.000536 1920.48450 1920.48413
1840.0 0.000543 1918.67419 1918.67383
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445.0 . . .
