Cu3I7 Trimer and Cu4I8 Tetramer Based Cuprous Iodide Polymorphs for Efficient Photocatalysis and Luminescent Sensing: Unveiling Possible Hierarchical Assembly Mechanism.
Li, Shi-Li; Zhang, Xian-Ming; Inorganic chemistry 53 (2014) 8376–8383; doi:10.1021/ic500822w

data_4340508
_publ_section_title
;
 Cu3I7 Trimer and Cu4I8 Tetramer Based Cuprous Iodide Polymorphs for
 Efficient Photocatalysis and Luminescent Sensing: Unveiling Possible
 Hierarchical Assembly Mechanism.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8376
_journal_page_last               8383
_journal_paper_doi               10.1021/ic500822w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Cu11 I17, C10 H22 N2, C10 H21 N2, C9 H20 N2'
_chemical_formula_sum            'C29 H63 Cu11 I17 N6'
_chemical_formula_weight         3352.09
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.499(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3994(3)
_cell_length_b                   22.7376(5)
_cell_length_c                   26.6703(7)
_cell_measurement_temperature    298(2)
_cell_volume                     6868.4(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31912
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.59
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.000
_exptl_absorpt_correction_T_max  0.2892
_exptl_absorpt_correction_T_min  0.1267
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    3.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5996
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.527
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13479
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+23.6996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                10454
_reflns_number_total             13479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500822w_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340508--4340509.cif.
;
_cod_database_code               4340508
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C11, C12
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(Cu2A)=1-FVAR(1)
 Sof(Cu2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B)
5.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11A)
;