#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342251.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_4342251
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            'C28 H21 Cu I N3 Si'
_chemical_formula_weight         618.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.881(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6679(18)
_cell_length_b                   17.828(3)
_cell_length_c                   13.673(3)
_cell_measurement_reflns_used    8452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.28
_cell_volume                     2597.1(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0782
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45589
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         4.150
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       rod
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0352
_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/[σ²(Fo²)+(0.0361P)²+1.3459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4928
_reflns_number_total             6422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502207f_si_008.cif
_cod_data_source_block           TRI1_a
_cod_depositor_comments
'Adding full bibliography for 4342249--4342255.cif.'
_cod_database_code               4342251
#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           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
I1 I 0.82798(2) 0.69658(2) -0.12159(2) 0.02028(7) Uani 1 1 d . U
Cu1 Cu 0.70445(3) 0.79282(2) -0.02052(3) 0.01632(9) Uani 1 1 d . U
Si1 Si 0.21348(8) 0.88618(5) 0.03758(6) 0.01488(17) Uani 1 1 d . U
C1 C 0.1816(3) 0.9042(2) -0.0958(2) 0.0239(7) Uani 1 1 d . U
H1A H 0.1465 0.8589 -0.1272 0.036 Uiso 1 1 calc R U
H1B H 0.2600 0.9176 -0.1258 0.036 Uiso 1 1 calc R U
H1C H 0.1214 0.9455 -0.1044 0.036 Uiso 1 1 calc R U
C11 C 0.2944(3) 0.96910(16) 0.0978(2) 0.0143(6) Uani 1 1 d . U
C12 C 0.2841(3) 1.04214(17) 0.0572(2) 0.0159(6) Uani 1 1 d . U
H12 H 0.2367 1.0472 -0.0031 0.019 Uiso 1 1 calc R U
N13 N 0.3347(2) 1.10382(14) 0.09570(17) 0.0144(5) Uani 1 1 d . U
C14 C 0.4051(3) 1.09718(17) 0.1834(2) 0.0159(6) Uani 1 1 d . U
C15 C 0.4595(3) 1.16163(18) 0.2277(2) 0.0203(7) Uani 1 1 d . U
H15 H 0.4498 1.2091 0.1967 0.024 Uiso 1 1 calc R U
C16 C 0.5265(3) 1.15561(19) 0.3155(2) 0.0239(7) Uani 1 1 d . U
H16 H 0.5631 1.1993 0.3447 0.029 Uiso 1 1 calc R U
C17 C 0.5423(3) 1.0859(2) 0.3635(3) 0.0279(8) Uani 1 1 d . U
H17 H 0.5879 1.0832 0.4249 0.034 Uiso 1 1 calc R U
C18 C 0.4918(3) 1.0222(2) 0.3215(2) 0.0269(8) Uani 1 1 d . U
H18 H 0.5038 0.9751 0.3533 0.032 Uiso 1 1 calc R U
C19 C 0.4217(3) 1.02625(17) 0.2307(2) 0.0162(6) Uani 1 1 d . U
C20 C 0.3653(3) 0.96236(17) 0.1848(2) 0.0181(6) Uani 1 1 d . U
H20 H 0.3765 0.9144 0.2142 0.022 Uiso 1 1 calc R U
C21 C 0.0636(3) 0.86770(16) 0.0998(2) 0.0154(6) Uani 1 1 d . U
C22 C -0.0458(3) 0.84418(17) 0.0446(2) 0.0161(6) Uani 1 1 d . U
H22 H -0.0391 0.8370 -0.0238 0.019 Uiso 1 1 calc R U
N23 N -0.1568(2) 0.83146(14) 0.08162(18) 0.0163(5) Uani 1 1 d . U
C24 C -0.1675(3) 0.84261(16) 0.1806(2) 0.0166(6) Uani 1 1 d . U
C25 C -0.2853(3) 0.83218(19) 0.2218(2) 0.0224(7) Uani 1 1 d . U
H25 H -0.3562 0.8177 0.1813 0.027 Uiso 1 1 calc R U
C26 C -0.2970(3) 0.8431(2) 0.3204(2) 0.0253(7) Uani 1 1 d . U
H26 H -0.3765 0.8363 0.3474 0.030 Uiso 1 1 calc R U
C27 C -0.1934(3) 0.8640(2) 0.3823(2) 0.0258(8) Uani 1 1 d . U
H27 H -0.2035 0.8713 0.4503 0.031 Uiso 1 1 calc R U
C28 C -0.0778(3) 0.87375(19) 0.3443(2) 0.0229(7) Uani 1 1 d . U
H28 H -0.0077 0.8871 0.3863 0.027 Uiso 1 1 calc R U
C29 C -0.0623(3) 0.86410(17) 0.2427(2) 0.0177(6) Uani 1 1 d . U
C30 C 0.0527(3) 0.87640(17) 0.1995(2) 0.0177(6) Uani 1 1 d . U
H30 H 0.1241 0.8909 0.2395 0.021 Uiso 1 1 calc R U
C31 C 0.3237(3) 0.80537(17) 0.0572(2) 0.0150(6) Uani 1 1 d . U
C32 C 0.4427(3) 0.81096(17) 0.0172(2) 0.0160(6) Uani 1 1 d . U
H32 H 0.4581 0.8542 -0.0210 0.019 Uiso 1 1 calc R U
N33 N 0.5342(2) 0.76172(14) 0.02811(17) 0.0152(5) Uani 1 1 d . U
C34 C 0.5125(3) 0.69775(17) 0.0818(2) 0.0177(6) Uani 1 1 d . U
C35 C 0.6079(3) 0.64315(18) 0.0942(2) 0.0217(7) Uani 1 1 d . U
H35 H 0.6864 0.6506 0.0659 0.026 Uiso 1 1 calc R U
C36 C 0.5876(3) 0.5798(2) 0.1468(3) 0.0276(8) Uani 1 1 d . U
H36 H 0.6519 0.5431 0.1544 0.033 Uiso 1 1 calc R U
C37 C 0.4712(4) 0.5681(2) 0.1902(3) 0.0310(8) Uani 1 1 d . U
H37 H 0.4580 0.5237 0.2266 0.037 Uiso 1 1 calc R U
C38 C 0.3786(3) 0.6201(2) 0.1802(3) 0.0287(8) Uani 1 1 d . U
H38 H 0.3015 0.6119 0.2103 0.034 Uiso 1 1 calc R U
C39 C 0.3953(3) 0.68665(18) 0.1252(2) 0.0188(6) Uani 1 1 d . U
C40 C 0.3018(3) 0.74210(17) 0.1121(2) 0.0182(6) Uani 1 1 d . U
H40 H 0.2234 0.7359 0.1411 0.022 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
N33 Cu1 N23 118.78(10) . 1_655
N33 Cu1 N13 103.58(10) . 3_675
N23 Cu1 N13 98.68(10) 1_655 3_675
N33 Cu1 I1 118.44(7) . .
N23 Cu1 I1 102.16(7) 1_655 .
N13 Cu1 I1 113.84(7) 3_675 .
C1 Si1 C31 110.80(15) . .
C1 Si1 C21 110.83(14) . .
C31 Si1 C21 110.09(14) . .
C1 Si1 C11 110.46(14) . .
C31 Si1 C11 105.74(13) . .
C21 Si1 C11 108.78(13) . .
C20 C11 C12 116.4(3) . .
C20 C11 Si1 121.8(2) . .
C12 C11 Si1 121.7(2) . .
N13 C12 C11 125.9(3) . .
C12 N13 C14 117.7(3) . .
C12 N13 Cu1 117.32(19) . 3_675
C14 N13 Cu1 124.9(2) . 3_675
N13 C14 C15 119.7(3) . .
N13 C14 C19 121.1(3) . .
C15 C14 C19 119.2(3) . .
C16 C15 C14 119.9(3) . .
C15 C16 C17 121.4(3) . .
C18 C17 C16 120.0(3) . .
C17 C18 C19 120.2(3) . .
C18 C19 C20 122.6(3) . .
C18 C19 C14 119.4(3) . .
C20 C19 C14 118.1(3) . .
C11 C20 C19 120.8(3) . .
C30 C21 C22 116.7(3) . .
C30 C21 Si1 122.9(2) . .
C22 C21 Si1 120.4(2) . .
N23 C22 C21 124.8(3) . .
C22 N23 C24 117.9(3) . .
C22 N23 Cu1 114.4(2) . 1_455
C24 N23 Cu1 127.6(2) . 1_455
N23 C24 C25 119.4(3) . .
N23 C24 C29 121.5(3) . .
C25 C24 C29 119.1(3) . .
C26 C25 C24 119.9(3) . .
C25 C26 C27 121.3(3) . .
C28 C27 C26 119.9(3) . .
C27 C28 C29 120.4(3) . .
C30 C29 C28 122.6(3) . .
C30 C29 C24 118.0(3) . .
C28 C29 C24 119.3(3) . .
C21 C30 C29 121.0(3) . .
C40 C31 C32 116.7(3) . .
C40 C31 Si1 125.7(2) . .
C32 C31 Si1 117.5(2) . .
N33 C32 C31 125.9(3) . .
C32 N33 C34 117.9(3) . .
C32 N33 Cu1 116.7(2) . .
C34 N33 Cu1 124.9(2) . .
N33 C34 C35 119.6(3) . .
N33 C34 C39 120.6(3) . .
C35 C34 C39 119.8(3) . .
C36 C35 C34 120.2(3) . .
C35 C36 C37 120.6(3) . .
C38 C37 C36 120.4(3) . .
C37 C38 C39 121.0(3) . .
C40 C39 C38 123.1(3) . .
C40 C39 C34 118.7(3) . .
C38 C39 C34 118.2(3) . .
C31 C40 C39 120.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6025(5) .
Cu1 N33 2.042(2) .
Cu1 N23 2.100(3) 1_655
Cu1 N13 2.141(2) 3_675
Si1 C1 1.866(3) .
Si1 C31 1.871(3) .
Si1 C21 1.878(3) .
Si1 C11 1.881(3) .
C11 C20 1.383(4) .
C11 C12 1.417(4) .
C12 N13 1.322(4) .
N13 C14 1.388(4) .
N13 Cu1 2.141(2) 3_675
C14 C15 1.410(4) .
C14 C19 1.427(4) .
C15 C16 1.370(4) .
C16 C17 1.411(5) .
C17 C18 1.372(5) .
C18 C19 1.418(4) .
C19 C20 1.420(4) .
C21 C30 1.383(4) .
C21 C22 1.421(4) .
C22 N23 1.331(4) .
N23 C24 1.378(4) .
N23 Cu1 2.100(3) 1_455
C24 C25 1.415(4) .
C24 C29 1.425(4) .
C25 C26 1.374(4) .
C26 C27 1.407(5) .
C27 C28 1.373(5) .
C28 C29 1.417(4) .
C29 C30 1.405(4) .
C31 C40 1.382(4) .
C31 C32 1.410(4) .
C32 N33 1.315(4) .
N33 C34 1.382(4) .
C34 C35 1.412(4) .
C34 C39 1.424(4) .
C35 C36 1.362(5) .
C36 C37 1.419(5) .
C37 C38 1.356(5) .
C38 C39 1.420(4) .
C39 C40 1.409(4) .
