The structures, water stabilities and photoluminescence properties of two types of iodocuprate(i)-based hybrids.
Liu, Guang-Ning; Zhao, Ruo-Yu; Xu, Hong; Wang, Zi-Han; Liu, Qi-Sheng; Shahid, Malik Zeeshan; Miao, Jin-Ling; Chen, Guozhu; Li, Cuncheng; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2306–2317; doi:10.1039/c7dt04558a

data_7045256
_publ_section_title
;
 The structures, water stabilities and photoluminescence properties of two
 types of iodocuprate(i)-based hybrids.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2306
_journal_page_last               2317
_journal_paper_doi               10.1039/c7dt04558a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Cu2 I6, 2(I), 2(C6 H18 N3), 2(H2 O)'
_chemical_formula_sum            'C12 H40 Cu2 I8 N6 O2'
_chemical_formula_weight         1442.78
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-07-21
_audit_creation_method
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-09-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.660(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1994(6)
_cell_length_b                   12.3080(7)
_cell_length_c                   14.8217(10)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9830
_cell_measurement_theta_min      3.6960
_cell_volume                     1659.07(18)
_computing_cell_refinement
;                                                           
CrysAlisPro, Agilent Technologies,                          
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)   
(compiled Aug 13 2014,18:06:01)                             
;
_computing_data_collection
;                                                           
CrysAlisPro, Agilent Technologies,                          
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)   
(compiled Aug 13 2014,18:06:01)                             
;
_computing_data_reduction
;                                                           
CrysAlisPro, Agilent Technologies,                          
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)   
(compiled Aug 13 2014,18:06:01)                             
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9525
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.490
_diffrn_reflns_theta_min         3.236
_exptl_absorpt_coefficient_mu    8.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.888
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00437(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0241
_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/[\s^2^(Fo^2^)+(0.0190P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2676
_reflns_number_total             3078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04558a2.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
'Adding full bibliography for 7045253--7045258.cif.'
_cod_database_code               7045256
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   1.00000
_shelx_estimated_absorpt_t_min   0.40565
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Ternary CH refined with riding coordinates:
 N2(H2)
2.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B), C3(H3D,H3E), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B)
2.d Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'