Simultaneous Luminescent Thermochromism, Vapochromism, Solvatochromism, and Mechanochromism in a C3-Symmetric Cubane [Cu4I4P4] Cluster without Cu-Cu Interaction.
Yang, Kai; Li, Shi-Li; Zhang, Fu-Qiang; Zhang, Xian-Ming; Inorganic chemistry 55 (2016) 7323–7325; doi:10.1021/acs.inorgchem.6b00922

data_4348053
_publ_section_title
;
 Simultaneous Luminescent Thermochromism, Vapochromism, Solvatochromism,
 and Mechanochromism in a C3-Symmetric Cubane [Cu4I4P4] Cluster without
 Cu-Cu Interaction.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7323
_journal_page_last               7325
_journal_paper_doi               10.1021/acs.inorgchem.6b00922
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C84 H84 Cu4 I4 P4'
_chemical_formula_sum            'C84 H84 Cu4 I4 P4'
_chemical_formula_weight         1979.15
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-09
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.60961(19)
_cell_length_b                   31.60961(19)
_cell_length_c                   31.60961(19)
_cell_measurement_reflns_used    7839
_cell_measurement_temperature    100.2(5)
_cell_measurement_theta_max      73.0060
_cell_measurement_theta_min      5.2450
_cell_volume                     31583.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9665
_diffrn_measured_fraction_theta_max 0.8168
_diffrn_measurement_details
;
  1 omega  -67.00  -41.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -30.0000 26

  2 omega  -13.00   51.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000   30.0000 64

  3 omega   59.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000    0.0000 29

  4 omega   40.00   71.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  -30.0000 31

  5 omega   48.00   92.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -120.0000 44

  6 omega   79.00  104.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0020994000
_diffrn_orient_matrix_UB_12      -0.0205756000
_diffrn_orient_matrix_UB_13      0.0441455000
_diffrn_orient_matrix_UB_21      0.0409404000
_diffrn_orient_matrix_UB_22      -0.0247195000
_diffrn_orient_matrix_UB_23      -0.0095047000
_diffrn_orient_matrix_UB_31      0.0263154000
_diffrn_orient_matrix_UB_32      0.0366326000
_diffrn_orient_matrix_UB_33      0.0183613000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14474
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.031
_diffrn_reflns_theta_min         3.956
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description
;
;
_exptl_crystal_F_000             15616
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Flack x determined using 1488 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+179.9316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.570
_reflns_Friedel_fraction_full    0.674
_reflns_Friedel_fraction_max     0.633
_reflns_number_gt                4214
_reflns_number_total             4334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00922_si_003.cif
_cod_data_source_block           n2-cu4i4p4
_cod_original_cell_volume        31583.3(6)
_cod_database_code               4348053
_chemical_oxdiff_formula         'Cu I P C H '
_reflns_odcompleteness_completeness 96.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_shelx_hkl_checksum              43725
_shelx_res_checksum              55423
_shelx_shelxl_version_number     2014/7