#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:15:56 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517791
loop_
_publ_author_name
'Febriansyah, Benny'
'Koh, Teck Ming'
'Rana, Prem Jyoti Singh'
'Hooper, Thomas J. N.'
'Ang, Zhi Zhong'
'Li, Yongxin'
'Bruno, Annalisa'
'Grätzel, Michael'
'England, Jason'
'Mhaisalkar, Subodh G.'
'Mathews, Nripan'
_publ_section_title
;
 Hybrid 2D [Pb(CH3NH2)I2]n Coordination Polymer Precursor for Scalable
 Perovskite Deposition
;
_journal_name_full               'ACS Energy Letters'
_journal_page_first              2305
_journal_page_last               2312
_journal_paper_doi               10.1021/acsenergylett.0c00781
_journal_year                    2020
_chemical_formula_sum            'C H5 I2 N Pb'
_chemical_formula_weight         492.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7746(5)
_cell_length_b                   19.2817(12)
_cell_length_c                   8.4744(5)
_cell_measurement_reflns_used    4350
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      42.2811
_cell_measurement_theta_min      3.2006
_cell_volume                     1433.78(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5870
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.20
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    32.024
_exptl_absorpt_correction_T_max  0.11
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.671
_refine_ls_extinction_coef       0.00070(4)
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         1217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0249
_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/[σ²(Fo²)+(0.0209P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                1099
_reflns_number_total             1217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nz0c00781_si_006.cif
_cod_data_source_block           je499m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4517790--4517791.cif.
;
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               4517791
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5 0.6277(5) 0.7289(10) 0.0231(18) Uani d T P S 1 . .
H H1A 0.5 0.665166 0.807148 0.035 Uiso calc U P R 1 . .
H H1B 0.408809 0.599057 0.742957 0.035 Uiso calc U P R 0.5 . .
H H1C 0.591191 0.599057 0.742957 0.035 Uiso calc U P R 0.5 . .
I I1 0.75 0.70254(3) 0.25 0.01449(12) Uani d T P S 1 . .
I I2 0.23884(5) 0.5 0.5 0.01157(11) Uani d T P S 1 . .
N N1 0.5 0.6579(4) 0.5682(8) 0.0183(14) Uani d T P S 1 . .
H H1D 0.583112 0.685988 0.562261 0.022 Uiso calc U P R 0.5 . .
H H1E 0.416888 0.685988 0.56226 0.022 Uiso calc U P R 0.5 . .
Pb Pb1 0.5 0.58753(2) 0.32861(3) 0.01105(9) Uani d T P S 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 H1A . . 109.5 ?
N1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
N1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Pb1 I1 Pb1 14_556 . 91.904(16) ?
Pb1 I2 Pb1 . 9_666 88.353(14) ?
C1 N1 Pb1 . . 123.1(5) ?
C1 N1 H1D . . 106.5 ?
Pb1 N1 H1D . . 106.5 ?
C1 N1 H1E . . 106.5 ?
Pb1 N1 H1E . . 106.5 ?
H1D N1 H1E . . 106.5 ?
N1 Pb1 I1 . . 77.73(12) ?
N1 Pb1 I1 . 14_456 77.73(12) ?
I1 Pb1 I1 . 14_456 86.903(14) ?
N1 Pb1 I2 . 9_666 85.15(12) ?
I1 Pb1 I2 . 9_666 88.220(9) ?
I1 Pb1 I2 14_456 9_666 162.828(11) ?
N1 Pb1 I2 . . 85.15(12) ?
I1 Pb1 I2 . . 162.828(11) ?
I1 Pb1 I2 14_456 . 88.220(9) ?
I2 Pb1 I2 9_666 . 91.647(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.481(11) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
I1 Pb1 14_556 3.1896(4) ?
I1 Pb1 . 3.1897(4) ?
I2 Pb1 . 3.1952(4) ?
I2 Pb1 9_666 3.1952(4) ?
N1 Pb1 . 2.442(7) ?
N1 H1D . 0.91 ?
N1 H1E . 0.91 ?
