#------------------------------------------------------------------------------
#$Date: 2019-11-02 07:33:33 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/77/4127789.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_4127789
loop_
_publ_author_name
'do Nascimento Neto, José Antônio'
'Valdo, Ana Karoline Silva Mendanha'
'da Silva, Cameron Capeletti'
'Guimarães, Freddy Fernandes'
'Queiroz Júnior, Luiz Henrique Keng'
'Maia, Lauro June Queiroz'
'de Santana, Ricardo Costa'
'Martins, Felipe Terra'
_publ_section_title
;
 A Blue-Light-Emitting Cadmium Coordination Polymer with 75.4%
 Photoluminescence Quantum Yield.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3400
_journal_page_last               3403
_journal_paper_doi               10.1021/jacs.8b13561
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C8 H13 Cd N3 O5'
_chemical_formula_sum            'C8 H13 Cd N3 O5'
_chemical_formula_weight         343.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 117.515(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5660(4)
_cell_length_b                   21.7993(11)
_cell_length_c                   8.4539(4)
_cell_measurement_reflns_used    6047
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.87
_cell_volume                     1236.62(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6047
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         2.873
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0264
_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)+(0.0458P)²+0.0915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1959
_reflns_number_total             2176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b13561_si_002.cif
_cod_data_source_block           1
_cod_database_code               4127789
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.68218(3) 0.15547(2) 0.39154(3) 0.02510(12) Uani 1 1 d . . . . .
N2 N 0.3650(4) 0.15164(11) 0.3908(4) 0.0335(7) Uani 1 1 d . . . . .
O1 O 0.8161(3) 0.07378(12) 0.6181(3) 0.0431(6) Uani 1 1 d . . . . .
O2 O 0.8126(4) 0.16781(11) 0.7029(3) 0.0429(6) Uani 1 1 d . . . . .
N1 N 1.0045(4) 0.15116(11) 0.4032(4) 0.0322(6) Uani 1 1 d . . . . .
O3 O 0.5635(4) 0.16620(11) 0.0792(3) 0.0453(6) Uani 1 1 d . . . . .
O4 O 0.5538(4) 0.07445(11) 0.1764(3) 0.0493(6) Uani 1 1 d . . . . .
C5 C 1.0883(4) 0.09911(14) 0.3892(4) 0.0300(7) Uani 1 1 d . . . . .
H5 H 1.025153 0.061937 0.383143 0.036 Uiso 0.474(2) 1 calc R U P . .
O1W O 0.6806(4) 0.25975(12) 0.3880(3) 0.0539(8) Uani 1 1 d . . . . .
C6 C 0.2720(4) 0.09968(14) 0.3835(4) 0.0285(7) Uani 1 1 d . . . . .
H6 H 0.328350 0.062787 0.374437 0.034 Uiso 0.526(2) 1 calc R U P . .
C1 C 0.8538(4) 0.11230(16) 0.7385(4) 0.0350(7) Uani 1 1 d . . . . .
C3 C 0.5194(4) 0.11007(16) 0.0504(4) 0.0364(7) Uani 1 1 d . . . . .
C8 C 1.1021(5) 0.20323(15) 0.4117(6) 0.0497(10) Uani 1 1 d . . . . .
H8 H 1.047032 0.240310 0.421388 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2792(5) 0.20368(16) 0.4067(6) 0.0534(11) Uani 1 1 d . . . . .
H7 H 0.342595 0.240940 0.414543 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4228(6) 0.0864(2) -0.1382(5) 0.0621(11) Uani 1 1 d . . . . .
H4A H 0.406889 0.119438 -0.218663 0.093 Uiso 1 1 calc R U . . .
H4B H 0.505254 0.055115 -0.150066 0.093 Uiso 1 1 calc R U . . .
H4C H 0.294572 0.069432 -0.166045 0.093 Uiso 1 1 calc R U . . .
C2 C 0.9504(7) 0.0927(2) 0.9295(5) 0.0702(13) Uani 1 1 d . . . . .
H2B H 0.968670 0.127810 1.004150 0.105 Uiso 1 1 calc R U . . .
H2C H 0.867093 0.063297 0.947538 0.105 Uiso 1 1 calc R U . . .
H2A H 1.077532 0.074544 0.959406 0.105 Uiso 1 1 calc R U . . .
N3B N 0.9990(8) 0.0439(2) 0.3642(8) 0.0456(15) Uani 0.526(2) 1 d . . P A 2
H3B1 H 0.881974 0.041109 0.356511 0.055 Uiso 0.526(2) 1 d R U P A 2
H3B2 H 1.059090 0.011507 0.355883 0.055 Uiso 0.526(2) 1 d R U P A 2
N3A N 0.3450(9) 0.0443(2) 0.3757(9) 0.0478(17) Uani 0.474(2) 1 d . . P B 1
H3A1 H 0.458112 0.041523 0.375209 0.057 Uiso 0.474(2) 1 d R U P B 1
H3A2 H 0.278835 0.011727 0.371040 0.057 Uiso 0.474(2) 1 d R U P B 1
H11W H 0.644844 0.283109 0.438501 0.072 Uiso 1 1 d R U . . .
H21W H 0.716543 0.282109 0.323902 0.072 Uiso 1 1 d R U . . .
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'
Cd Cd -0.8075 1.2024 '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_3
O1W Cd1 O2 84.12(8) .
O1W Cd1 O3 83.69(8) .
O2 Cd1 O3 167.60(9) .
O1W Cd1 O4 136.84(8) .
O2 Cd1 O4 138.12(8) .
O3 Cd1 O4 54.28(8) .
O1W Cd1 N1 92.22(8) .
O2 Cd1 N1 93.74(9) .
O3 Cd1 N1 84.52(10) .
O4 Cd1 N1 92.89(9) .
O1W Cd1 N2 92.04(8) .
O2 Cd1 N2 84.80(10) .
O3 Cd1 N2 97.85(10) .
O4 Cd1 N2 85.30(9) .
N1 Cd1 N2 175.33(9) .
O1W Cd1 O1 136.93(8) .
O2 Cd1 O1 53.55(8) .
O3 Cd1 O1 138.04(8) .
O4 Cd1 O1 86.23(9) .
N1 Cd1 O1 83.94(8) .
N2 Cd1 O1 91.63(8) .
O1W Cd1 C3 110.47(9) .
O2 Cd1 C3 165.05(10) .
O3 Cd1 C3 27.34(9) .
O4 Cd1 C3 26.95(9) .
N1 Cd1 C3 89.04(9) .
N2 Cd1 C3 91.27(9) .
O1 Cd1 C3 112.33(9) .
C6 N2 C7 117.2(3) .
C6 N2 Cd1 122.8(2) .
C7 N2 Cd1 120.0(2) .
C1 O1 Cd1 90.3(2) .
C1 O2 Cd1 95.0(2) .
C5 N1 C8 117.0(3) .
C5 N1 Cd1 123.2(2) .
C8 N1 Cd1 119.6(2) .
C3 O3 Cd1 92.83(19) .
C3 O4 Cd1 92.3(2) .
N1 C5 C6 120.8(3) 1_655
N2 C6 C5 121.2(3) 1_455
O1 C1 O2 121.2(3) .
O1 C1 C2 120.2(3) .
O2 C1 C2 118.6(3) .
O4 C3 O3 120.5(3) .
O4 C3 C4 120.0(3) .
O3 C3 C4 119.5(3) .
O4 C3 Cd1 60.71(17) .
O3 C3 Cd1 59.83(17) .
C4 C3 Cd1 177.8(3) .
N1 C8 C7 122.1(3) 1_655
N2 C7 C8 121.7(3) 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.273(3) .
Cd1 O2 2.361(2) .
Cd1 O3 2.376(2) .
Cd1 O4 2.396(2) .
Cd1 N1 2.397(3) .
Cd1 N2 2.398(3) .
Cd1 O1 2.464(2) .
Cd1 C3 2.745(3) .
N2 C6 1.320(4) .
N2 C7 1.344(4) .
O1 C1 1.247(4) .
O2 C1 1.251(4) .
N1 C5 1.331(4) .
N1 C8 1.338(4) .
O3 C3 1.262(4) .
O4 C3 1.245(4) .
C5 C6 1.413(5) 1_655
C1 C2 1.494(4) .
C3 C4 1.505(4) .
C8 C7 1.360(5) 1_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3B^b H3B1^b O4 0.86 2.35 3.061(6) 140.4 . yes
N3B^b H3B1^b O1 0.86 2.58 3.114(5) 121.1 . yes
N3A^a H3A1^a O4 0.86 2.23 2.868(6) 130.5 . yes
N3A^a H3A1^a O1 0.86 2.63 3.251(6) 130.2 . yes
N3B^b H3B2^b O1 0.86 2.05 2.893(6) 166.0 3_756 yes
N3A^a H3A2^a O1 0.86 2.01 2.860(6) 167.2 3_656 yes
O1W H11W O3 0.79 1.92 2.706(3) 174.3 4_566 yes
O1W H21W O2 0.86 1.86 2.718(3) 175.2 4_565 yes
