Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4).
Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen; The journal of physical chemistry. A 117 (2013) 4051–4056; doi:10.1021/jp402279k

data_1512017
_publ_section_title
;
 Crystal structures, UV spectra of solid iodide anionic water clusters
 I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4)
 \\rightarrow I&#x00B7; + e(-)(H2O)(1-4).
;
_journal_issue                   19
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              4051
_journal_page_last               4056
_journal_paper_doi               10.1021/jp402279k
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C72 H66 I4 N12 O9 Zn2'
_chemical_formula_weight         1881.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.368(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3322(4)
_cell_length_b                   15.7956(3)
_cell_length_c                   25.3442(5)
_cell_measurement_reflns_used    26150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.45
_cell_volume                     7636.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26150
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.816
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9114
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+80.2980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                7101
_reflns_number_total             10535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp402279k_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1512017