Tetranuclear Copper(I) Iodide Complexes: A New Class of X-ray Phosphors.
Kirakci, Kaplan; Fejfarová, Karla; Martinčík, Jiří; Nikl, Martin; Lang, Kamil; Inorganic chemistry 56 (2017) 4610–4615; doi:10.1021/acs.inorgchem.7b00240

data_4345805
_publ_section_title
;
 Tetranuclear Copper(I) Iodide Complexes: A New Class of X-ray Phosphors.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4610
_journal_page_last               4615
_journal_paper_doi               10.1021/acs.inorgchem.7b00240
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C22 H24 Cu4 I4 N4 O0.5'
_chemical_formula_weight         1114.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           106
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      106
_symmetry_space_group_name_Hall  'P 4c -2ab'
_symmetry_space_group_name_H-M   'P 42 b c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6199
_cell_length_b                   19.6199
_cell_length_c                   15.9273
_cell_measurement_reflns_used    17967
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      3.75
_cell_volume                     6131.062
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  Jana2006
_computing_structure_solution
;
Superflip, version February 2014
;
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            98020
_diffrn_reflns_theta_full        29.53
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.785
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.4143
_exptl_crystal_description       prism
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_refine_diff_density_max         1.18
_refine_diff_density_min         -1.25
_refine_ls_abs_structure_details
'  3874 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.29
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    99
_refine_ls_number_parameters     303
_refine_ls_number_reflns         8225
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.0201
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0260
_refine_ls_wR_factor_ref         0.0284
_reflns_number_gt                6222
_reflns_number_total             8225
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic7b00240_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     'P 4c;-2ab'
_cod_database_code               4345805