Lead-free, stable orange-red-emitting hybrid copper based organic-inorganic compounds.
Wang, Le; Sun, Haochen; Sun, Chun; Xu, Da; Tao, Jiaqi; Wei, Tong; Zhang, Zi-Hui; Zhang, Yonghui; Wang, Ziying; Bi, Wengang; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2766–2773; doi:10.1039/d0dt04413j

data_7706497
_publ_section_title
;
 Lead-free, stable orange-red-emitting hybrid copper based
 organic-inorganic compounds.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2766
_journal_page_last               2773
_journal_paper_doi               10.1039/d0dt04413j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C32 H44 Cu4 I4 N4'
_chemical_formula_sum            'C32 H44 Cu4 I4 N4'
_chemical_formula_weight         1246.47
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-28 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.005(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2933(12)
_cell_length_b                   29.3326(18)
_cell_length_c                   7.5241(5)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.263
_cell_measurement_theta_min      2.973
_cell_volume                     4247.7(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1261
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            89620
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.970
_exptl_absorpt_coefficient_mu    4.908
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.7449.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         9777
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0825
_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^)+(0.0792P)^2^+33.6632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5205
_reflns_number_total             9777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04413j2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7706497--7706498.cif.'
_cod_database_code               7706497
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.547
_shelx_estimated_absorpt_t_min   0.362
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C23-C24
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C7, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N2, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B), N2(H2A,H2B), C32(H32A,H32B), N4(H4A,H4B), C16(H16A,
 H16B), C8(H8A,H8B), C24(H24A,H24B), C7(H7A,H7B), C15(H15A,H15B), C23(H23A,
 H23B), C31(H31A,H31B)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C5(H5), C4(H4), C3(H3),
 C2(H2), C1(H1), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17), C9(H9),
 C13(H13), C12(H12), C11(H11), C10(H10)
5.c Fitted hexagon refined as free rotating group:
 C30(C25,C26,C27,C28,C29), C6(C5,C4,C3,C2,C1), C21(C20,C19,C18,C17,C22),
 C9(C14,C13,C12,C11,C10)
;
_shelx_res_checksum              75092
_shelx_hkl_checksum              49344
_olex2_submission_special_instructions 'No special instructions were received'