A One-Dimensional Organic Lead Chloride Hybrid with Excitation-Dependent Broadband Emissions
Wu, Guanhong; Zhou, Chenkun; Ming, Wenmei; Han, Dan; Chen, Shiyou; Yang, Dong; Besara, Tiglet; Neu, Jennifer; Siegrist, Theo; Du, Mao-Hua; Ma, Biwu; Dong, Angang; ACS Energy Letters 3 (2018) 1443–; doi:10.1021/acsenergylett.8b00661

data_4516196
_publ_section_title
;
 A One-Dimensional Organic Lead Chloride Hybrid with Excitation-Dependent
 Broadband Emissions
;
_journal_issue                   6
_journal_name_full               'ACS Energy Letters'
_journal_page_first              1443
_journal_paper_doi               10.1021/acsenergylett.8b00661
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C4 H14 Cl4 N2 Pb1'
_chemical_formula_sum            'C4 H14 Cl4 N2 Pb'
_chemical_formula_weight         439.18
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1404(3)
_cell_length_b                   5.79829(12)
_cell_length_c                   14.2252(3)
_cell_measurement_reflns_used    1649
_cell_measurement_temperature    100
_cell_measurement_theta_max      37
_cell_measurement_theta_min      3
_cell_volume                     1166.33(4)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20523
_diffrn_reflns_theta_full        36.157
_diffrn_reflns_theta_max         37.275
_diffrn_reflns_theta_min         2.864
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.335
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.025
_refine_diff_density_max         5.37
_refine_diff_density_min         -2.89
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0827
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.0001648
_refine_ls_shift/su_mean         0.0000093
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 370. 397. 251. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0575
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0575
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                1557
_reflns_number_total             1649
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0302
_oxford_refine_ls_scale          0.954(2)
_oxford_reflns_number_all        1645
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            nz8b00661_si_002.cif
_cod_data_source_block           DMEDAPbCl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'I m m a '
_cod_original_formula_sum        'C4 H14 Cl4 N2 Pb1'
_cod_database_code               4516196