#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:50:21 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348604.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_4348604
loop_
_publ_author_name
'Liu, Bo'
'Zhou, Hui-Fang'
'Hou, Lei'
'Wang, Jian-Ping'
'Wang, Yao-Yu'
'Zhu, Zhonghua'
_publ_section_title
;
 Structural Diversity of Cadmium(II) Coordination Polymers Induced by
 Tuning the Coordination Sites of Isomeric Ligands.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8871
_journal_page_last               8880
_journal_paper_doi               10.1021/acs.inorgchem.6b01416
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C15 H15 Cd0.5 N2 O4'
_chemical_formula_weight         343.49
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   18.6345(19)
_cell_length_b                   18.6345(19)
_cell_length_c                   21.563(4)
_cell_measurement_reflns_used    4397
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.03
_cell_measurement_theta_min      2.38
_cell_volume                     6484.5(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34778
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.9277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                2883
_reflns_number_total             4245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01416_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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_cell_volume        6484.5(16)
_cod_original_sg_symbol_H-M      'P6(1)22 '
_cod_original_formula_sum        'C15 H15 Cd0.50 N2 O4'
_cod_database_code               4348604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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
Cd1 Cd 0.77262(2) 0.54524(5) 0.2500 0.0698(3) Uani 1 2 d S
O1 O 0.7629(5) 0.6439(6) 0.3038(2) 0.118(2) Uani 1 1 d U
C1 C 0.7039(7) 0.6000(9) 0.3420(4) 0.099(3) Uani 1 1 d U
O2 O 0.6646(6) 0.5269(6) 0.3397(3) 0.121(3) Uani 1 1 d U
C2 C 0.6873(3) 0.6499(4) 0.3902(2) 0.098(3) Uani 1 1 d G
C3 C 0.6249(3) 0.6098(3) 0.43399(18) 0.087(2) Uani 1 1 d G
H3 H 0.5937 0.5523 0.4345 0.105 Uiso 1 1 calc R
C4 C 0.6091(2) 0.6558(3) 0.47702(16) 0.128(4) Uani 1 1 d GU
N1 N 0.6557(4) 0.7418(3) 0.4763(3) 0.161(4) Uani 1 1 d GU
C5 C 0.7182(4) 0.7819(3) 0.4325(3) 0.164(5) Uani 1 1 d GU
H5 H 0.7494 0.8394 0.4321 0.196 Uiso 1 1 calc R
C6 C 0.7339(3) 0.7359(4) 0.3895(2) 0.140(5) Uani 1 1 d G
H6 H 0.7757 0.7627 0.3602 0.168 Uiso 1 1 calc R
C10 C 0.4191(3) 0.5426(4) 0.6161(2) 0.0659(17) Uani 1 1 d G
C8 C 0.5012(3) 0.5298(3) 0.5374(2) 0.089(3) Uani 1 1 d G
H8 H 0.5134 0.4952 0.5143 0.107 Uiso 1 1 calc R
C7 C 0.5436(5) 0.6167(6) 0.5245(3) 0.080(2) Uani 1 1 d .
C11 C 0.4566(6) 0.6286(6) 0.6014(4) 0.088(2) Uani 1 1 d .
H11 H 0.4399 0.6619 0.6215 0.106 Uiso 1 1 calc R
C12 C 0.5193(7) 0.6622(6) 0.5559(4) 0.098(3) Uani 1 1 d .
H12 H 0.5447 0.7186 0.5475 0.118 Uiso 1 1 calc R
O4 O 0.3147(4) 0.4323(4) 0.6720(3) 0.0944(18) Uani 1 1 d .
C13 C 0.3536(4) 0.5083(6) 0.6638(3) 0.068(2) Uani 1 1 d .
C9 C 0.4442(4) 0.4978(5) 0.5821(4) 0.076(2) Uani 1 1 d .
H9 H 0.4203 0.4415 0.5905 0.092 Uiso 1 1 calc R
O3 O 0.3367(3) 0.5552(3) 0.6926(2) 0.0739(14) Uani 1 1 d .
N2 N 0.2756(13) 0.5323(12) 0.4789(11) 0.367(11) Uani 1 1 d DU
H2A H 0.2882 0.5258 0.5180 0.440 Uiso 1 1 calc R
H2B H 0.3230 0.5575 0.4569 0.440 Uiso 1 1 calc R
C14 C 0.2381(11) 0.5832(10) 0.4791(12) 0.225(7) Uani 1 1 d DU
H14A H 0.1799 0.5495 0.4706 0.338 Uiso 1 1 calc R
H14B H 0.2635 0.6252 0.4478 0.338 Uiso 1 1 calc R
H14C H 0.2457 0.6089 0.5190 0.338 Uiso 1 1 calc R
C15 C 0.221(2) 0.4522(14) 0.4522(16) 0.476(18) Uani 1 1 d DU
H15A H 0.2460 0.4184 0.4539 0.714 Uiso 1 1 calc R
H15B H 0.2094 0.4589 0.4097 0.714 Uiso 1 1 calc R
H15C H 0.1695 0.4259 0.4751 0.714 Uiso 1 1 calc 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
O1 Cd1 O1 90.3(4) . 11_655
O1 Cd1 O3 122.4(2) . 4_664
O1 Cd1 O3 116.8(2) 11_655 4_664
O1 Cd1 O3 116.8(2) . 8_666
O1 Cd1 O3 122.4(2) 11_655 8_666
O3 Cd1 O3 91.3(3) 4_664 8_666
O1 Cd1 O4 83.5(2) . 4_664
O1 Cd1 O4 84.9(2) 11_655 4_664
O3 Cd1 O4 52.9(2) 4_664 4_664
O3 Cd1 O4 143.6(2) 8_666 4_664
O1 Cd1 O4 84.9(2) . 8_666
O1 Cd1 O4 83.5(2) 11_655 8_666
O3 Cd1 O4 143.6(2) 4_664 8_666
O3 Cd1 O4 52.9(2) 8_666 8_666
O4 Cd1 O4 163.4(3) 4_664 8_666
C1 O1 Cd1 101.7(8) . .
O2 C1 O1 123.1(9) . .
O2 C1 C2 122.2(10) . .
O1 C1 C2 114.7(11) . .
C3 C2 C6 120.0 . .
C3 C2 C1 120.4(6) . .
C6 C2 C1 119.6(6) . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 N1 120.0 . .
C3 C4 C7 122.4(4) . .
N1 C4 C7 117.6(4) . .
C4 N1 C5 120.0 . .
N1 C5 C6 120.0 . .
N1 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C2 120.0 . .
C5 C6 H6 120.0 . .
C2 C6 H6 120.0 . .
C9 C10 C11 116.5(5) . .
C9 C10 C13 125.1(7) . .
C11 C10 C13 118.4(6) . .
C9 C8 C7 120.9(5) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C12 C7 C8 116.8(7) . .
C12 C7 C4 120.0(8) . .
C8 C7 C4 123.2(5) . .
C12 C11 C10 119.0(7) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C7 C12 C11 122.9(9) . .
C7 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
C13 O4 Cd1 87.7(5) . 4_665
O3 C13 O4 121.9(6) . .
O3 C13 C10 119.5(8) . .
O4 C13 C10 118.5(7) . .
C8 C9 C10 123.8(7) . .
C8 C9 H9 118.1 . .
C10 C9 H9 118.1 . .
C13 O3 Cd1 97.4(5) . 4_665
C14 N2 C15 110.8(15) . .
C14 N2 H2A 109.5 . .
C15 N2 H2A 109.5 . .
C14 N2 H2B 109.5 . .
C15 N2 H2B 109.5 . .
H2A N2 H2B 108.1 . .
N2 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 H15A 109.5 . .
N2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.258(7) .
Cd1 O1 2.258(7) 11_655
Cd1 O3 2.318(5) 4_664
Cd1 O3 2.318(5) 8_666
Cd1 O4 2.518(6) 4_664
Cd1 O4 2.518(6) 8_666
O1 C1 1.287(13) .
C1 O2 1.182(14) .
C1 C2 1.526(10) .
C2 C3 1.3900 .
C2 C6 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 N1 1.3900 .
C4 C7 1.475(8) .
N1 C5 1.3900 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 H6 0.9300 .
C10 C9 1.357(8) .
C10 C11 1.426(10) .
C10 C13 1.477(7) .
C8 C9 1.334(8) .
C8 C7 1.430(10) .
C8 H8 0.9300 .
C7 C12 1.329(11) .
C11 C12 1.411(11) .
C11 H11 0.9300 .
C12 H12 0.9300 .
O4 C13 1.240(10) .
O4 Cd1 2.518(6) 4_665
C13 O3 1.233(9) .
C9 H9 0.9300 .
O3 Cd1 2.318(5) 4_665
N2 C14 1.431(10) .
N2 C15 1.443(10) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 2167 383 ' '
