#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:05:36 +0100 (mar 07 de dic de 2021) $
#$Revision: 271169 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/36/7243693.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_7243693
loop_
_publ_author_name
'Peedikakkal, Abdul Malik P.'
'Jalilov, Almaz S.'
'Shaikh, Abdul Rajjak'
'Kalanthoden, Abdul Nasar'
'Al-Saadi, Abdulaziz A.'
_publ_section_title
;
 Blue- and white-light-emitting 2D-coordination polymers and their
 solid-state photodimerization reaction
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              7663
_journal_page_last               7670
_journal_paper_doi               10.1039/D1CE00991E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C28 H24 N4 O8 Pb2'
_chemical_formula_weight         958.89
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-12-24 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.680(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.508(2)
_cell_length_b                   4.0982(5)
_cell_length_c                   18.984(2)
_cell_measurement_reflns_used    3418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.31
_cell_volume                     1430.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6387
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    11.813
_exptl_absorpt_correction_T_max  0.6494
_exptl_absorpt_correction_T_min  0.1078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.740
_refine_diff_density_min         -2.459
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+13.3890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                1971
_reflns_number_total             2511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce00991e2.cif
_cod_data_source_block           9436n
_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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243692--7243693.cif.
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7243693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.244920(19) 0.23489(8) 0.25507(2) 0.01681(18) Uani 1 1 d . . .
N1 N 0.3319(12) 0.269(8) 0.1605(13) 0.0273(17) Uani 0.50 1 d PG A 1
C1 C 0.4029(13) 0.163(6) 0.1795(10) 0.0273(17) Uani 0.50 1 d PG A 1
H1 H 0.4154 0.0550 0.2235 0.033 Uiso 0.50 1 calc PR A 1
C2 C 0.4555(10) 0.215(5) 0.1340(9) 0.0273(17) Uani 0.50 1 d PG A 1
H2 H 0.5039 0.1426 0.1470 0.033 Uiso 0.50 1 calc PR A 1
C3 C 0.4371(7) 0.373(4) 0.0696(8) 0.0273(17) Uani 0.50 1 d PG A 1
C4 C 0.3661(8) 0.479(5) 0.0507(10) 0.0273(17) Uani 0.50 1 d PG A 1
H4 H 0.3536 0.5864 0.0067 0.033 Uiso 0.50 1 calc PR A 1
C5 C 0.3135(7) 0.427(7) 0.0961(14) 0.0273(17) Uani 0.50 1 d PG A 1
H5 H 0.2651 0.4989 0.0832 0.033 Uiso 0.50 1 calc PR A 1
C6 C 0.5007(12) 0.403(5) 0.0279(9) 0.0273(17) Uani 0.50 1 d PD . 1
H6 H 0.5434 0.2792 0.0419 0.033 Uiso 0.50 1 calc PR . 1
N21 N 0.3283(13) 0.285(8) 0.1568(13) 0.0273(17) Uani 0.50 1 d PG A 2
C21 C 0.4028(13) 0.228(6) 0.1680(10) 0.0273(17) Uani 0.50 1 d PG A 2
H21 H 0.4238 0.1331 0.2112 0.033 Uiso 0.50 1 calc PR A 2
C22 C 0.4465(9) 0.309(5) 0.1158(9) 0.0273(17) Uani 0.50 1 d PG A 2
H22 H 0.4974 0.2702 0.1234 0.033 Uiso 0.50 1 calc PR A 2
C23 C 0.4157(8) 0.447(5) 0.0525(8) 0.0273(17) Uani 0.50 1 d PG A 2
C24 C 0.3412(8) 0.504(5) 0.0413(10) 0.0273(17) Uani 0.50 1 d PG A 2
H24 H 0.3201 0.5990 -0.0019 0.033 Uiso 0.50 1 calc PR A 2
C25 C 0.2975(8) 0.423(7) 0.0935(14) 0.0273(17) Uani 0.50 1 d PG A 2
H25 H 0.2466 0.4619 0.0859 0.033 Uiso 0.50 1 calc PR A 2
C26 C 0.4653 0.5440 -0.0013 0.027 Uani 0.50 1 d PD . 2
H26 H 0.4457 0.6772 -0.0398 0.033 Uiso 0.50 1 calc PR . 2
N2 N 0.1599(11) 0.860(5) 0.3401(12) 0.0238(15) Uani 0.50 1 d PG B 1
C8 C 0.1004(13) 0.676(5) 0.3119(8) 0.0238(15) Uani 0.50 1 d PG B 1
H8 H 0.0930 0.6318 0.2625 0.029 Uiso 0.50 1 calc PR B 1
C9 C 0.0516(9) 0.557(4) 0.3560(8) 0.0238(15) Uani 0.50 1 d PG B 1
H9 H 0.0109 0.4310 0.3367 0.029 Uiso 0.50 1 calc PR B 1
C10 C 0.0623(7) 0.622(4) 0.4283(7) 0.0238(15) Uani 0.50 1 d PG B 1
C11 C 0.1218(8) 0.806(4) 0.4565(8) 0.0238(15) Uani 0.50 1 d PG B 1
H11 H 0.1291 0.8504 0.5060 0.029 Uiso 0.50 1 calc PR B 1
C12 C 0.1706(8) 0.925(5) 0.4124(13) 0.0238(15) Uani 0.50 1 d PG B 1
H12 H 0.2112 1.0511 0.4317 0.029 Uiso 0.50 1 calc PR B 1
C13 C 0.0044(12) 0.463(6) 0.4669(6) 0.0238(15) Uani 0.50 1 d PD . 1
H13 H -0.0267 0.3047 0.4427 0.029 Uiso 0.50 1 calc PR . 1
N22 N 0.1648(12) 0.846(6) 0.3444(12) 0.0238(15) Uani 0.50 1 d PG C 2
C28 C 0.0993(13) 0.683(5) 0.3265(8) 0.0238(15) Uani 0.50 1 d PG C 2
H28 H 0.0845 0.6259 0.2785 0.029 Uiso 0.50 1 calc PR C 2
C29 C 0.0554(9) 0.605(4) 0.3787(8) 0.0238(15) Uani 0.50 1 d PG C 2
H29 H 0.0106 0.4946 0.3665 0.029 Uiso 0.50 1 calc PR C 2
C30 C 0.0771(8) 0.690(4) 0.4489(7) 0.0238(15) Uani 0.50 1 d PG C 2
C31 C 0.1426(8) 0.852(5) 0.4669(9) 0.0238(15) Uani 0.50 1 d PG C 2
H31 H 0.1574 0.9097 0.5149 0.029 Uiso 0.50 1 calc PR C 2
C32 C 0.1864(8) 0.930(5) 0.4147(13) 0.0238(15) Uani 0.50 1 d PG C 2
H32 H 0.2312 1.0410 0.4269 0.029 Uiso 0.50 1 calc PR C 2
C33 C 0.0284(8) 0.599(5) 0.5039(13) 0.0238(15) Uani 0.50 1 d PD . 2
H33 H 0.0398 0.6943 0.5495 0.029 Uiso 0.50 1 calc PR . 2
C1S C 0.3574(6) -0.136(3) 0.3482(7) 0.032(3) Uani 1 1 d U . .
H1S H 0.3914 -0.2867 0.3711 0.038 Uiso 1 1 calc R A .
O1 O 0.3300(4) -0.2044(18) 0.2864(5) 0.0297(19) Uani 1 1 d . A .
O2 O 0.3439(5) 0.110(2) 0.3816(5) 0.048(3) Uani 1 1 d . A .
C2S C 0.1389(7) -0.105(3) 0.1510(6) 0.029(3) Uani 1 1 d U . .
H2S H 0.1131 -0.2431 0.1165 0.034 Uiso 1 1 calc R A .
O3 O 0.2012(5) -0.1934(19) 0.1764(4) 0.031(2) Uani 1 1 d . A .
O4 O 0.1082(5) 0.148(2) 0.1674(6) 0.050(3) Uani 1 1 d . A .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pb1 O1 76.7(3) . . ?
O3 Pb1 N1 78.2(7) . . ?
O1 Pb1 N1 76.6(7) . . ?
O3 Pb1 N21 78.0(7) . . ?
O1 Pb1 N21 79.0(7) . . ?
N1 Pb1 N21 2.5(13) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Pb1 117.1(12) . . ?
C5 N1 Pb1 122.3(12) . . ?
C2 C1 N1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 112.1(11) . . ?
C4 C3 C6 127.9(11) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C6 C6 C3 122(2) 3_665 . ?
C21 N21 C25 120.0 . . ?
C21 N21 Pb1 123.1(12) . . ?
C25 N21 Pb1 116.1(12) . . ?
C22 C21 N21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C26 118.2(9) . . ?
C24 C23 C26 121.7(9) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 N21 120.0 . . ?
C26 C26 C23 124.6(6) 3_665 . ?
C8 N2 C12 120.0 . . ?
C9 C8 N2 120.0 . . ?
C10 C9 C8 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C13 128.4(10) . . ?
C9 C10 C13 111.6(10) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 N2 120.0 . . ?
C13 C13 C10 122(3) 3_566 . ?
C28 N22 C32 120.0 . . ?
C29 C28 N22 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C33 118.4(11) . . ?
C31 C30 C33 121.6(11) . . ?
C30 C31 C32 120.0 . . ?
C31 C32 N22 120.0 . . ?
C33 C33 C30 127(3) 3_566 . ?
O2 C1S O1 125.4(12) . . ?
C1S O1 Pb1 104.2(8) . . ?
O4 C2S O3 125.0(12) . . ?
C2S O3 Pb1 105.0(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O3 2.384(8) . ?
Pb1 O1 2.420(8) . ?
Pb1 N1 2.551(13) . ?
Pb1 N21 2.563(13) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.50(2) . ?
C4 C5 1.3900 . ?
C6 C6 1.321(18) 3_665 ?
N21 C21 1.3900 . ?
N21 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C26 1.503(11) . ?
C24 C25 1.3900 . ?
C26 C26 1.3295 3_665 ?
N2 C8 1.3900 . ?
N2 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C13 1.51(2) . ?
C11 C12 1.3900 . ?
C13 C13 1.322(18) 3_566 ?
N22 C28 1.3900 . ?
N22 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 C33 1.50(2) . ?
C31 C32 1.3900 . ?
C33 C33 1.323(18) 3_566 ?
C1S O2 1.232(16) . ?
C1S O1 1.253(15) . ?
C2S O4 1.240(15) . ?
C2S O3 1.250(14) . ?
