#------------------------------------------------------------------------------
#$Date: 2020-11-29 05:05:07 +0200 (Sun, 29 Nov 2020) $
#$Revision: 259325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241602.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_7241602
loop_
_publ_author_name
'Liu, Guocheng'
'Han, Shengwei'
'Gao, Yue'
'Xu, Na'
'Wang, Xiuli'
'Chen, Baokuan'
_publ_section_title
;
 Multifunctional fluorescence responses of phenyl-amide-bridged d10
 coordination polymers structurally regulated by dicarboxylates and metal
 ions
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7952
_journal_page_last               7961
_journal_paper_doi               10.1039/D0CE01351J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C18 H15 Cd N2 O6'
_chemical_formula_weight         467.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-04-17 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                78.9440(10)
_cell_angle_beta                 87.6710(10)
_cell_angle_gamma                76.2220(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4820(3)
_cell_length_b                   8.3416(4)
_cell_length_c                   14.5588(6)
_cell_measurement_reflns_used    5071
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.43
_cell_volume                     866.11(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6366
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.8289
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²+0.4540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                4032
_reflns_number_total             4277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01351j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        866.11(6)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7241602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd -0.213592(16) 0.314188(14) 0.411171(8) 0.02405(5) Uani 1 1 d . . .
O1 O -0.7254(2) 0.95156(17) 0.49485(10) 0.0370(3) Uani 1 1 d . . .
N1 N -0.0823(2) 0.18235(18) 0.29529(10) 0.0262(3) Uani 1 1 d . . .
C1 C -0.6219(2) 0.8589(2) 0.44673(12) 0.0247(3) Uani 1 1 d . . .
O1W O 0.0669(2) 0.26373(18) 0.48099(11) 0.0418(4) Uani 1 1 d . . .
H1WA H 0.1092 0.1583 0.4965 0.050 Uiso 1 1 d R . .
H1WB H 0.1183 0.3110 0.5156 0.050 Uiso 1 1 d R . .
O2 O -0.5933(2) 0.70231(17) 0.46823(11) 0.0438(4) Uani 1 1 d . . .
N2 N 0.25415(19) -0.33603(18) 0.20070(10) 0.0255(3) Uani 1 1 d . . .
H2A H 0.3746 -0.3603 0.2153 0.031 Uiso 1 1 d R . .
C2 C -0.5373(2) 0.9325(2) 0.35816(12) 0.0234(3) Uani 1 1 d . . .
O3 O -0.40540(18) 0.54046(15) 0.30164(9) 0.0309(3) Uani 1 1 d . . .
C3 C -0.5872(3) 1.1057(2) 0.32463(14) 0.0326(4) Uani 1 1 d . . .
H3A H -0.6630 1.1772 0.3625 0.039 Uiso 1 1 d R . .
O4 O -0.21816(18) 0.59475(15) 0.39710(9) 0.0305(3) Uani 1 1 d . . .
C4 C -0.5280(3) 1.1738(2) 0.23792(15) 0.0384(4) Uani 1 1 d . . .
H4A H -0.5628 1.2929 0.2153 0.046 Uiso 1 1 d R . .
C5 C -0.4205(3) 1.0710(3) 0.18312(14) 0.0361(4) Uani 1 1 d . . .
H5B H -0.3817 1.1179 0.1223 0.043 Uiso 1 1 d R . .
O6 O 0.04188(17) -0.34749(19) 0.09722(9) 0.0351(3) Uani 1 1 d . . .
C6 C -0.3656(2) 0.8990(2) 0.21634(12) 0.0286(3) Uani 1 1 d . . .
H6A H -0.2891 0.8275 0.1787 0.034 Uiso 1 1 d R . .
C7 C -0.4215(2) 0.82888(19) 0.30452(11) 0.0217(3) Uani 1 1 d . . .
C8 C -0.3475(2) 0.64314(19) 0.33814(11) 0.0212(3) Uani 1 1 d . . .
C9 C -0.0599(3) 0.2705(2) 0.21001(13) 0.0329(4) Uani 1 1 d . . .
H9A H -0.1023 0.3906 0.1987 0.040 Uiso 1 1 d R . .
C10 C 0.0227(3) 0.1940(3) 0.13831(14) 0.0376(4) Uani 1 1 d . . .
H10A H 0.0343 0.2596 0.0775 0.045 Uiso 1 1 d R . .
C11 C 0.0860(3) 0.0208(2) 0.15431(13) 0.0323(4) Uani 1 1 d . . .
H11A H 0.1463 -0.0334 0.1052 0.039 Uiso 1 1 d R . .
C12 C 0.0639(2) -0.0727(2) 0.24183(11) 0.0234(3) Uani 1 1 d . . .
C13 C -0.0216(2) 0.0146(2) 0.30996(11) 0.0242(3) Uani 1 1 d . . .
H13A H -0.0395 -0.0484 0.3707 0.029 Uiso 1 1 d R . .
C14 C 0.1210(2) -0.2631(2) 0.26503(12) 0.0260(3) Uani 1 1 d . . .
H14A H 0.1714 -0.2969 0.3273 0.031 Uiso 1 1 d R . .
H14B H 0.0130 -0.3061 0.2644 0.031 Uiso 1 1 d R . .
C15 C 0.2035(2) -0.3705(2) 0.12030(11) 0.0229(3) Uani 1 1 d . . .
C16 C 0.3590(2) -0.4369(2) 0.05895(11) 0.0213(3) Uani 1 1 d . . .
C17 C 0.5340(2) -0.4091(2) 0.06455(12) 0.0270(3) Uani 1 1 d . . .
H17A H 0.5570 -0.3445 0.1089 0.032 Uiso 1 1 d R . .
C18 C 0.6745(2) -0.4721(2) 0.00656(12) 0.0259(3) Uani 1 1 d . . .
H18A H 0.7847 -0.4407 0.0199 0.039 Uiso 1 1 d R . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N1 143.38(6) 2_466 . ?
O2 Cd1 O1W 103.53(6) 2_466 . ?
N1 Cd1 O1W 90.23(5) . . ?
O2 Cd1 O4 97.08(5) 2_466 . ?
N1 Cd1 O4 117.86(5) . . ?
O1W Cd1 O4 86.05(5) . . ?
O2 Cd1 O3 99.76(5) 2_466 . ?
N1 Cd1 O3 92.27(5) . . ?
O1W Cd1 O3 136.76(5) . . ?
O4 Cd1 O3 55.08(4) . . ?
O2 Cd1 O1 54.44(5) 2_466 2_466 ?
N1 Cd1 O1 92.07(5) . 2_466 ?
O1W Cd1 O1 91.42(5) . 2_466 ?
O4 Cd1 O1 149.95(5) . 2_466 ?
O3 Cd1 O1 131.56(5) . 2_466 ?
O2 Cd1 C8 97.28(5) 2_466 . ?
N1 Cd1 C8 108.55(5) . . ?
O1W Cd1 C8 112.66(5) . . ?
O4 Cd1 C8 27.64(5) . . ?
O3 Cd1 C8 27.61(4) . . ?
O1 Cd1 C8 147.54(5) 2_466 . ?
O2 Cd1 C1 27.11(5) 2_466 2_466 ?
N1 Cd1 C1 118.58(5) . 2_466 ?
O1W Cd1 C1 97.36(6) . 2_466 ?
O4 Cd1 C1 123.42(5) . 2_466 ?
O3 Cd1 C1 118.69(5) . 2_466 ?
O1 Cd1 C1 27.36(5) 2_466 2_466 ?
C8 Cd1 C1 123.33(5) . 2_466 ?
C1 O1 Cd1 85.83(11) . 2_466 ?
C13 N1 C9 118.24(15) . . ?
C13 N1 Cd1 121.11(11) . . ?
C9 N1 Cd1 120.64(12) . . ?
O2 C1 O1 121.10(16) . . ?
O2 C1 C2 117.90(15) . . ?
O1 C1 C2 120.90(15) . . ?
O2 C1 Cd1 54.42(9) . 2_466 ?
O1 C1 Cd1 66.81(10) . 2_466 ?
C2 C1 Cd1 169.72(12) . 2_466 ?
C1 O2 Cd1 98.46(11) . 2_466 ?
C15 N2 C14 122.10(14) . . ?
C3 C2 C7 119.32(16) . . ?
C3 C2 C1 119.59(15) . . ?
C7 C2 C1 120.86(14) . . ?
C8 O3 Cd1 88.51(9) . . ?
C4 C3 C2 120.54(18) . . ?
C8 O4 Cd1 94.34(10) . . ?
C5 C4 C3 120.19(17) . . ?
C4 C5 C6 120.05(17) . . ?
C5 C6 C7 120.34(17) . . ?
C6 C7 C2 119.46(15) . . ?
C6 C7 C8 117.30(15) . . ?
C2 C7 C8 123.21(14) . . ?
O3 C8 O4 121.34(15) . . ?
O3 C8 C7 119.51(14) . . ?
O4 C8 C7 118.91(14) . . ?
O3 C8 Cd1 63.88(9) . . ?
O4 C8 Cd1 58.02(8) . . ?
C7 C8 Cd1 175.85(11) . . ?
N1 C9 C10 122.03(17) . . ?
C9 C10 C11 119.30(17) . . ?
C10 C11 C12 119.62(16) . . ?
C11 C12 C13 117.26(16) . . ?
C11 C12 C14 123.55(15) . . ?
C13 C12 C14 119.14(15) . . ?
N1 C13 C12 123.54(15) . . ?
N2 C14 C12 113.66(14) . . ?
O6 C15 N2 122.98(15) . . ?
O6 C15 C16 121.69(15) . . ?
N2 C15 C16 115.33(14) . . ?
C17 C16 C18 119.03(15) . 2_645 ?
C17 C16 C15 122.44(14) . . ?
C18 C16 C15 118.53(15) 2_645 . ?
C18 C17 C16 120.89(15) . . ?
C17 C18 C16 120.08(15) . 2_645 ?
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
Cd1 O2 2.2328(14) 2_466 ?
Cd1 N1 2.2545(14) . ?
Cd1 O1W 2.2809(14) . ?
Cd1 O4 2.3019(13) . ?
Cd1 O3 2.4303(12) . ?
Cd1 O1 2.5026(14) 2_466 ?
Cd1 C8 2.7059(15) . ?
Cd1 C1 2.7153(17) 2_466 ?
O1 C1 1.251(2) . ?
O1 Cd1 2.5026(14) 2_466 ?
N1 C13 1.342(2) . ?
N1 C9 1.342(2) . ?
C1 O2 1.251(2) . ?
C1 C2 1.502(2) . ?
C1 Cd1 2.7153(17) 2_466 ?
O2 Cd1 2.2328(14) 2_466 ?
N2 C15 1.347(2) . ?
N2 C14 1.447(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.399(2) . ?
O3 C8 1.255(2) . ?
C3 C4 1.383(3) . ?
O4 C8 1.259(2) . ?
C4 C5 1.379(3) . ?
C5 C6 1.389(3) . ?
O6 C15 1.228(2) . ?
C6 C7 1.396(2) . ?
C7 C8 1.506(2) . ?
C9 C10 1.376(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.386(2) . ?
C12 C13 1.388(2) . ?
C12 C14 1.517(2) . ?
C15 C16 1.503(2) . ?
C16 C17 1.391(2) . ?
C16 C18 1.391(2) 2_645 ?
C17 C18 1.389(2) . ?
C18 C16 1.391(2) 2_645 ?
