Hybrid Organic‒Inorganic Halides (C5H7N2)2MBr4 (M = Hg, Zn) with High Color Rendering Index and High-Efficiency White-Light Emission
Yangui, Aymen; Roccanova, Rachel; McWhorter, Timothy M.; Wu, Yuntao; Du, Mao-Hua; Saparov, Bayrammurad; Chemistry of Materials 31 (2019) 2983–; doi:10.1021/acs.chemmater.9b00537

data_4002954
_publ_section_title
;
 Hybrid Organic--Inorganic Halides (C5H7N2)2MBr4 (M = Hg, Zn) with High
 Color Rendering Index and High-Efficiency White-Light Emission
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2983
_journal_paper_doi               10.1021/acs.chemmater.9b00537
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Hg Br4; 2(C5 H7 N2)'
_chemical_formula_sum            'C10 H16 Br4 Hg N4 O'
_chemical_formula_weight         728.50
_chemical_name_common            DD115
_chemical_name_systematic        di(4-aminopyridine)tetrabromomercurate
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7934(7)
_cell_length_b                   13.8808(15)
_cell_length_c                   18.685(2)
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.3920
_cell_measurement_theta_min      2.1799
_cell_volume                     1762.0(3)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37840
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    17.806
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+1.8082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0322
_refine_ls_wR_factor_ref         0.0338
_reflns_number_gt                1881
_reflns_number_total             2167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b00537_si_002.cif
_cod_data_source_block           (4AMP)2HgBr4(H2O)
_cod_database_code               4002954
_shelx_res_checksum              25654
_shelx_hkl_checksum              78861