Sn(II)-doped one-dimensional hybrid metal halide [C<sub>5</sub>H<sub>14</sub>NO]CdCl<sub>3</sub> single crystals with broadband greenish-yellow light emission.
Cheng, Haiming; Cao, Chi; Teng, Shiyong; Zhang, Zhinan; Zhang, Ying; Wang, Dayang; Yang, Wensheng; Xie, Renguo; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1021–1029; doi:10.1039/d2dt03697e

data_7711967
_publ_section_title
;
 Sn(II)-doped one-dimensional hybrid metal halide
 [C<sub>5</sub>H<sub>14</sub>NO]CdCl<sub>3</sub> single crystals with
 broadband greenish-yellow light emission.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1021
_journal_page_last               1029
_journal_paper_doi               10.1039/d2dt03697e
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C5 H14 Cd Cl3 N O'
_chemical_formula_sum            'C5 H14 Cd Cl3 N O'
_chemical_formula_weight         322.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-13 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8879(4)
_cell_length_b                   8.1763(2)
_cell_length_c                   7.7975(2)
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3630
_cell_measurement_theta_min      2.4100
_cell_volume                     1076.68(5)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.885
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12304
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.804
_diffrn_reflns_theta_min         2.412
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       plank
_exptl_crystal_F_000             632
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 1092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(19)
_refine_ls_extinction_coef       0.0090(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0120P)^2^+0.0604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0343
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.745
_reflns_number_gt                2651
_reflns_number_total             2763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03697e2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7711967.cif.'
_cod_database_code               7711967
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 C1-H1
 1.890383 with sigma of 0.02
 Cd1-H1
 2.922576 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1B,H1A), C2(H2A,H2B)
3.b Idealised Me refined as rotating group:
 C3(H3B,H3C,H3A), C4(H4C,H4B,H4A), C5(H5C,H5B,H5A)
;
_shelx_res_checksum              90480
_olex2_submission_special_instructions 'No special instructions were received'