Coordination-induced emission enhancement in copper(I) iodide coordination polymers supported by 2-(alkylsulfanyl)pyrimidines.
Vinogradova, Katerina A.; Shekhovtsov, Nikita A.; Berezin, Alexey S.; Sukhikh, Taisiya S.; Rogovoy, Maxim I.; Artem'ev, Alexander V.; Bushuev, Mark B.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9317–9330; doi:10.1039/d1dt00826a

data_7707685
_publ_section_title
;
 Coordination-induced emission enhancement in copper(I) iodide
 coordination polymers supported by 2-(alkylsulfanyl)pyrimidines.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9317
_journal_page_last               9330
_journal_paper_doi               10.1039/d1dt00826a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C6 H8 Cu I N2 S'
_chemical_formula_sum            'C6 H8 Cu I N2 S'
_chemical_formula_weight         330.64
_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     direct
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-18 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.948(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1293(4)
_cell_length_b                   15.0107(13)
_cell_length_c                   14.8554(13)
_cell_measurement_reflns_used    8088
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.71
_cell_volume                     911.95(14)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.104
_diffrn_reflns_theta_min         1.357
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.946
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0818 before and 0.0465 after correction. The Ratio of minimum to maximum transmission is 0.6577. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0233P)^2^+0.8723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2128
_reflns_number_total             2167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00826a2.cif
_cod_data_source_block           mbb241
_cod_depositor_comments
'Adding full bibliography for 7707683--7707685.cif.'
_cod_database_code               7707685
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.755
_shelx_estimated_absorpt_t_min   0.287
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6220(8)
 0.3780(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              66022
_shelx_hkl_checksum              26624
_olex2_submission_special_instructions 'No special instructions were received'