An unusual cuprous iodide polymer incorporating I<sup>-</sup>, I<sub>2</sub> and I<sub>3</sub><sup>-</sup> structural units.
Hu, Jun; Zhou, Jian; Cao, Shumei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17216–17220; doi:10.1039/c8dt04150d

data_7048238
_publ_section_title
;
 An unusual cuprous iodide polymer incorporating I<sup>-</sup>,
 I<sub>2</sub> and I<sub>3</sub><sup>-</sup> structural units.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17216
_journal_page_last               17220
_journal_paper_doi               10.1039/c8dt04150d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C10 H8 Cu2 I6 N6, I2'
_chemical_formula_sum            'C10 H8 Cu2 I8 N6'
_chemical_formula_weight         1354.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-13 deposited with the CCDC.
2018-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.93(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.105(7)
_cell_length_b                   9.426(2)
_cell_length_c                   17.316(8)
_cell_measurement_reflns_used    44323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.76
_cell_volume                     2456.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44323
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    11.796
_exptl_absorpt_correction_T_max  0.6851
_exptl_absorpt_correction_T_min  0.4017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.615
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0288P)^2^+13.7254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                4182
_reflns_number_total             5869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04150d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7048238.cif.'
_cod_original_cell_volume        2456.2(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7048238