Size matters—sometimes. The [CuxIy](y−x)−(NR4)+(y−x) systems
Jalilian, Ehsan; Lidin, Sven; CrystEngComm 13 (2011) 5730–; doi:10.1039/c1ce05118k

data_7206474
_publ_section_title
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 Size matters---sometimes. The
 [CuxIy](y&#x2212;x)&#x2212;(NR4)+(y&#x2212;x) systems
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_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5730
_journal_paper_doi               10.1039/c1ce05118k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C12 H28 N, Cu3 I4'
_chemical_formula_sum            'C12 H28 Cu3 I4 N'
_chemical_formula_weight         884.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7014(4)
_cell_length_b                   11.4494(3)
_cell_length_c                   10.9541(6)
_cell_measurement_reflns_used    5691
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.9160
_cell_measurement_theta_min      3.7296
_cell_volume                     2220.07(14)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_molecular_graphics    '<i>Diamond</i> (Brandenburg, 1999)'
_computing_publication_material
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'<i>Jana2000</i> (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_solution    '<i>Superflip</i> (Oszlanyi & Suto, 2004)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device_type  'Excalibur3 with Sapphire-3 CCD'
_diffrn_measurement_method       '\w scans at diffrent \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine- focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14735
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_min         3.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.402
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.6458
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.3010
_exptl_crystal_size_mid          0.0864
_exptl_crystal_size_min          0.0514
_exptl_crystal_size_rad          0.0864
_refine_diff_density_max         1.74
_refine_diff_density_min         -1.74
_refine_ls_extinction_coef       1400(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.08
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    56
_refine_ls_number_parameters     97
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0158
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025000002I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1968
_reflns_number_total             3000
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c1ce05118k.txt
_cod_data_source_block           (III)
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C12 H28 Cu3 I4 N1'
_cod_database_code               7206474