New organically templated photoluminescence iodocuprates(I)
Hou, Qin; Zhao, Jin-Jing; Zhao, Tian-Qi; Jin, Juan; Yu, Jie-Hui; Xu, Ji-Qing; Journal of Solid State Chemistry 184 (2011) 1756–1760; doi:10.1016/j.jssc.2011.05.010

data_1563235
_publ_section_title
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 New organically templated photoluminescence iodocuprates(I)
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_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1756
_journal_page_last               1760
_journal_paper_doi               10.1016/j.jssc.2011.05.010
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C4 H11 Cu3 I4 N2'
_chemical_formula_weight         785.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.737(3)
_cell_angle_beta                 99.642(3)
_cell_angle_gamma                97.262(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1863(5)
_cell_length_b                   8.8115(4)
_cell_length_c                   12.2602(6)
_cell_measurement_temperature    293(2)
_cell_volume                     711.18(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5200
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    13.091
_exptl_absorpt_correction_T_max  0.270
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.007
_refine_diff_density_min         -3.038
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0883P)^2^+1.0327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                2677
_reflns_number_total             3506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1756.CIF
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563235