Syntheses, structure and properties of a new series of organic-inorganic Hg-based halides: adjusting halogens resulted in huge performance mutations.
Yang, Can; Liu, Xian; Teng, Chunlin; Wu, Qi; Liang, Fei; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7563–7570; doi:10.1039/d1dt01085a

data_7707192
_publ_section_title
;
 Syntheses, structure and properties of a new series of organic-inorganic
 Hg-based halides: adjusting halogens resulted in huge performance
 mutations.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7563
_journal_page_last               7570
_journal_paper_doi               10.1039/d1dt01085a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'Br4.74 Cl1.26 Hg2, 2(C4 H12 N)'
_chemical_formula_sum            'C8 H24 Br4.73 Cl1.26 Hg2 N2'
_chemical_formula_weight         972.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-01-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.905(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6895(5)
_cell_length_b                   15.8557(7)
_cell_length_c                   8.9570(4)
_cell_measurement_reflns_used    6784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6130
_cell_measurement_theta_min      2.2620
_cell_volume                     1089.52(10)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14430
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.569
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31380
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.965
_exptl_crystal_description       needle
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.381
_refine_diff_density_min         -3.679
_refine_diff_density_rms         0.314
_refine_ls_abs_structure_details
;
 Flack x determined using 1205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.066(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1256P)^2^+8.9192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1871
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                3160
_reflns_number_total             3653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01085a2.cif
_cod_data_source_block           20200908-2
_cod_depositor_comments
'Adding full bibliography for 7707190--7707192.cif.'
_cod_database_code               7707192
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C2 = N2-C6
 1.45 with sigma of 0.02
 N2-C5 = N2-C1
 1.45 with sigma of 0.02
 C2-C6 = C2-C5 = C2-C1 = C6-C5 = C6-C1 = C5-C1
 2.42 with sigma of 0.02
 N1-C8
 1.5 with sigma of 0.001
 Hg2-Cl5A
 2.2 with sigma of 0.02
 Hg1-Cl1A
 2.2 with sigma of 0.02
 Hg2-Cl4A
 2.2 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(N2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(Br5) = Uanis(Cl5A)
Uanis(Br1) = Uanis(Cl1A)
Uanis(Br4) = Uanis(Cl4A)
5. Others
 Sof(Cl5A)=1-FVAR(1)
 Sof(Br5)=FVAR(1)
 Sof(Cl1A)=1-FVAR(2)
 Sof(Br1)=FVAR(2)
 Sof(Cl4A)=1-FVAR(3)
 Sof(Br4)=FVAR(3)
6.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              17109
_shelx_hkl_checksum              64311
_olex2_submission_special_instructions 'No special instructions were received'