The subtle effect of methyl substituent in C2-symmetric template on the formation of halocluster hybrids
Li Li; Hong Chen; Yong-Zhen Qiao; Yun-Yin Niu; Inorganica Chimica Acta  (2014) 227–232; doi:10.1016/j.ica.2013.09.029

data_1543581
_publ_section_title
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 The subtle effect of methyl substituent in C2-symmetric template on the
 formation of halocluster hybrids
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              227
_journal_page_last               232
_journal_paper_doi               10.1016/j.ica.2013.09.029
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'Ag4 I6, C18 H26 N4'
_chemical_formula_sum            'C18 H26 Ag4 I6 N4'
_chemical_formula_weight         1491.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90.00
_cell_angle_beta                 103.211(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8877(3)
_cell_length_b                   16.7829(7)
_cell_length_c                   14.5565(10)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.3154
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
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SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
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  1 omega  -62.00  -22.00   1.0000   21.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2104  -57.0000 -180.0000 40

  2 omega  -53.00   56.00   1.0000   21.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -19.0000 -150.0000 109

  3 omega   35.00   95.00   1.0000   21.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  178.0000  -90.0000 60

  4 omega   28.00   62.00   1.0000   21.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -99.0000 -120.0000 34
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_21      -0.0378078000
_diffrn_orient_matrix_UB_22      -0.0262155000
_diffrn_orient_matrix_UB_23      -0.0380386000
_diffrn_orient_matrix_UB_31      0.0986239000
_diffrn_orient_matrix_UB_32      -0.0077935000
_diffrn_orient_matrix_UB_33      -0.0044804000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7317
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.87
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78072
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    3.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0184P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                2271
_reflns_number_total             3350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-227-232-4.cif
_cod_data_source_block           4
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.029' was
changed to '10.1016/j.ica.2013.09.029'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
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_cod_original_cell_volume        1638.13(15)
_cod_database_code               1543581