#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342253.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_4342253
loop_
_publ_author_name
'Deshmukh, Mahesh S.'
'Yadav, Ashok'
'Pant, Rakesh'
'Boomishankar, Ramamoorthy'
_publ_section_title
;
 Thermochromic and Mechanochromic Luminescence Umpolung in Isostructural
 Metal-Organic Frameworks Based on Cu6I6 Clusters.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1337
_journal_page_last               1345
_journal_paper_doi               10.1021/ic502207f
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C56 H42 Cu6 I6 N6 Si2'
_chemical_formula_weight         1997.77
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.076(2)
_cell_length_b                   13.076(2)
_cell_length_c                   30.416(5)
_cell_measurement_reflns_used    5501
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.24
_cell_volume                     4503.8(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex Duo'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            34095
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.232
_diffrn_reflns_theta_min         1.919
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.253
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.817
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0257P)²+20.1484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2293
_reflns_number_total             3263
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502207f_si_006.cif
_cod_data_source_block           trial1_a
_cod_depositor_comments
'Adding full bibliography for 4342249--4342255.cif.'
_cod_original_cell_volume        4503.8(16)
_cod_database_code               4342253
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 1.00431(2) 0.81025(2) 0.05790(2) 0.03857(9) Uani 1 1 d . . .
Cu1 Cu 0.81194(4) 0.79800(5) 0.03023(2) 0.04891(15) Uani 1 1 d . . .
Si1 Si 0.3333 0.6667 0.01326(6) 0.0322(4) Uani 1 3 d S T P
C1 C 0.3333 0.6667 -0.0473(3) 0.055(2) Uani 1 3 d S T P
H1A H 0.2881 0.7011 -0.0579 0.083 Uiso 0.3333 1 calc R U P
H1B H 0.2989 0.5870 -0.0579 0.083 Uiso 0.3333 1 calc R U P
H1C H 0.4130 0.7119 -0.0579 0.083 Uiso 0.3333 1 calc R U P
C11 C 0.4369(3) 0.6227(3) 0.03814(13) 0.0337(7) Uani 1 1 d . . .
C12 C 0.5576(3) 0.6815(3) 0.02669(13) 0.0366(8) Uani 1 1 d . . .
H12 H 0.5798 0.7295 0.0019 0.044 Uiso 1 1 calc R U .
N13 N 0.6419(3) 0.6745(3) 0.04804(11) 0.0356(7) Uani 1 1 d . . .
C14 C 0.6086(3) 0.6001(3) 0.08441(12) 0.0322(7) Uani 1 1 d . . .
C15 C 0.6953(4) 0.5934(4) 0.10973(14) 0.0417(9) Uani 1 1 d . . .
H15 H 0.7745 0.6377 0.1019 0.050 Uiso 1 1 calc R U .
C16 C 0.6630(4) 0.5221(4) 0.14576(15) 0.0498(11) Uani 1 1 d . . .
H16 H 0.7208 0.5182 0.1623 0.060 Uiso 1 1 calc R U .
C17 C 0.5451(4) 0.4547(4) 0.15834(14) 0.0497(10) Uani 1 1 d . . .
H17 H 0.5248 0.4063 0.1830 0.060 Uiso 1 1 calc R U .
C18 C 0.4599(4) 0.4596(4) 0.13466(15) 0.0475(10) Uani 1 1 d . . .
H18 H 0.3814 0.4144 0.1432 0.057 Uiso 1 1 calc R U .
C19 C 0.4894(3) 0.5329(3) 0.09695(13) 0.0370(8) Uani 1 1 d . . .
C20 C 0.4048(3) 0.5470(3) 0.07336(14) 0.0407(9) Uani 1 1 d . . .
H20 H 0.3259 0.5044 0.0817 0.049 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cu1 I1 Cu1 73.444(18) . 12_655
Cu1 I1 Cu1 112.00(2) . 2_765
Cu1 I1 Cu1 70.711(17) 12_655 2_765
N13 Cu1 I1 126.78(9) . .
N13 Cu1 I1 105.43(9) . 11_565
I1 Cu1 I1 110.48(2) . 11_565
N13 Cu1 I1 97.42(9) . 3_675
I1 Cu1 I1 109.04(2) . 3_675
I1 Cu1 I1 105.31(2) 11_565 3_675
C1 Si1 C11 113.81(13) . .
C1 Si1 C11 113.81(13) . 2_665
C11 Si1 C11 104.81(15) . 2_665
C1 Si1 C11 113.81(13) . 3_565
C11 Si1 C11 104.81(15) . 3_565
C11 Si1 C11 104.81(15) 2_665 3_565
C20 C11 C12 116.1(3) . .
C20 C11 Si1 121.9(3) . .
C12 C11 Si1 121.1(3) . .
N13 C12 C11 125.9(4) . .
C12 N13 C14 117.3(3) . .
C12 N13 Cu1 115.3(2) . .
C14 N13 Cu1 126.4(2) . .
N13 C14 C19 120.9(3) . .
N13 C14 C15 119.9(3) . .
C19 C14 C15 119.2(3) . .
C16 C15 C14 119.9(4) . .
C15 C16 C17 121.3(4) . .
C18 C17 C16 120.0(4) . .
C17 C18 C19 120.7(4) . .
C20 C19 C14 118.6(3) . .
C20 C19 C18 122.4(4) . .
C14 C19 C18 118.8(4) . .
C11 C20 C19 121.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.5803(7) .
I1 Cu1 2.6831(8) 12_655
I1 Cu1 2.7565(7) 2_765
Cu1 N13 2.062(3) .
Cu1 I1 2.6832(8) 11_565
Cu1 I1 2.7567(7) 3_675
Si1 C1 1.843(8) .
Si1 C11 1.875(4) .
Si1 C11 1.875(4) 2_665
Si1 C11 1.875(4) 3_565
C11 C20 1.374(5) .
C11 C12 1.411(5) .
C12 N13 1.321(5) .
N13 C14 1.392(5) .
C14 C19 1.407(5) .
C14 C15 1.408(5) .
C15 C16 1.362(6) .
C16 C17 1.393(6) .
C17 C18 1.354(6) .
C18 C19 1.419(5) .
C19 C20 1.405(5) .
