#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:38:07 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/83/7238322.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_7238322
loop_
_publ_author_name
'Lucas, Jacqueline S.'
'Pochodylo, Amy L.'
'LaDuca, Robert L.'
_publ_section_title
;
 Cadmium bis(4-pyridylformyl)piperazine coordination polymers: layered
 nets and a novel 3,5-connected binodal lattice
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3310
_journal_paper_doi               10.1039/c0ce00117a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C16 H16 Cd N6 O8'
_chemical_formula_weight         532.75
_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
;
2010-03-16 # Formatted by publCIF
;
_cell_angle_alpha                80.468(1)
_cell_angle_beta                 79.331(1)
_cell_angle_gamma                63.620(1)
_cell_formula_units_Z            1
_cell_length_a                   7.4213(4)
_cell_length_b                   7.6629(5)
_cell_length_c                   8.9501(5)
_cell_measurement_reflns_used    5735
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.33
_cell_volume                     446.08(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6420
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.8983
_exptl_absorpt_correction_T_min  0.7672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0352
_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)+(0.0490P)²+0.2049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                1588
_reflns_number_total             1609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00117a.txt
_cod_data_source_block           p1c
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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_sg_symbol_H-M      P-1
_cod_database_code               7238322
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
Cd1 Cd 0.0000 1.0000 1.0000 0.03179(17) Uani 1 2 d S
O1 O 0.2982(4) 0.0115(4) 0.8817(3) 0.0344(6) Uani 1 1 d .
O2 O 0.1910(4) 0.8547(4) 1.2022(3) 0.0393(6) Uani 1 1 d .
O3 O 0.2696(5) 0.5875(4) 1.3524(3) 0.0477(7) Uani 1 1 d .
O4 O -0.0222(5) 0.8292(5) 1.3982(4) 0.0534(8) Uani 1 1 d .
N1 N 0.1287(4) 0.7001(4) 0.9046(3) 0.0330(7) Uani 1 1 d .
N2 N 0.4653(5) 0.0512(4) 0.6495(3) 0.0317(7) Uani 1 1 d .
N3 N 0.1431(5) 0.7561(5) 1.3198(4) 0.0362(7) Uani 1 1 d .
C1 C 0.0835(6) 0.6735(6) 0.7748(4) 0.0361(8) Uani 1 1 d .
H1A H -0.0009 0.7851 0.7155 0.043 Uiso 1 1 calc R
C2 C 0.1534(6) 0.4916(5) 0.7227(4) 0.0349(8) Uani 1 1 d .
H2A H 0.1174 0.4788 0.6300 0.042 Uiso 1 1 calc R
C3 C 0.2773(5) 0.3281(5) 0.8086(4) 0.0315(8) Uani 1 1 d .
C4 C 0.3275(6) 0.3548(6) 0.9420(4) 0.0366(8) Uani 1 1 d .
H4A H 0.4129 0.2458 1.0029 0.044 Uiso 1 1 calc R
C5 C 0.2520(6) 0.5415(6) 0.9854(4) 0.0375(8) Uani 1 1 d .
H5A H 0.2889 0.5585 1.0762 0.045 Uiso 1 1 calc R
C6 C 0.3469(5) 0.1199(5) 0.7778(4) 0.0315(8) Uani 1 1 d .
C7 C 0.5363(5) 0.1629(5) 0.5244(4) 0.0326(8) Uani 1 1 d .
H7A H 0.6862 0.1078 0.5128 0.039 Uiso 1 1 calc R
H7B H 0.4811 0.3007 0.5472 0.039 Uiso 1 1 calc R
C8 C 0.4673(6) 0.1543(5) 0.3772(4) 0.0345(8) Uani 1 1 d .
H8A H 0.3176 0.2233 0.3846 0.041 Uiso 1 1 calc R
H8B H 0.5250 0.2202 0.2906 0.041 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'
Cd Cd -0.8075 1.2024 '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'
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 180.0 2_567 1_565
O1 Cd1 N1 85.18(10) 2_567 2_577
O1 Cd1 N1 94.82(10) 1_565 2_577
O1 Cd1 N1 94.82(10) 2_567 .
O1 Cd1 N1 85.18(10) 1_565 .
N1 Cd1 N1 180.0 2_577 .
O1 Cd1 O2 81.75(9) 2_567 2_577
O1 Cd1 O2 98.25(9) 1_565 2_577
N1 Cd1 O2 89.88(10) 2_577 2_577
N1 Cd1 O2 90.12(10) . 2_577
O1 Cd1 O2 98.25(9) 2_567 .
O1 Cd1 O2 81.75(9) 1_565 .
N1 Cd1 O2 90.12(10) 2_577 .
N1 Cd1 O2 89.88(10) . .
O2 Cd1 O2 180.0 2_577 .
C6 O1 Cd1 136.0(2) . 1_545
N3 O2 Cd1 124.3(2) . .
C1 N1 C5 117.7(3) . .
C1 N1 Cd1 123.8(2) . .
C5 N1 Cd1 118.6(2) . .
C6 N2 C7 126.2(3) . .
C6 N2 C8 120.1(3) . 2_656
C7 N2 C8 113.7(3) . 2_656
O4 N3 O3 121.7(3) . .
O4 N3 O2 120.5(3) . .
O3 N3 O2 117.8(3) . .
N1 C1 C2 123.2(3) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C1 C2 C3 118.7(4) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
C2 C3 C4 118.4(3) . .
C2 C3 C6 125.3(3) . .
C4 C3 C6 116.0(3) . .
C5 C4 C3 119.2(4) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
N1 C5 C4 122.8(4) . .
N1 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
O1 C6 N2 121.8(3) . .
O1 C6 C3 116.8(3) . .
N2 C6 C3 121.3(3) . .
N2 C7 C8 109.5(3) . .
N2 C7 H7A 109.8 . .
C8 C7 H7A 109.8 . .
N2 C7 H7B 109.8 . .
C8 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
N2 C8 C7 109.7(3) 2_656 .
N2 C8 H8A 109.7 2_656 .
C7 C8 H8A 109.7 . .
N2 C8 H8B 109.7 2_656 .
C7 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.302(2) 2_567
Cd1 O1 2.302(2) 1_565
Cd1 N1 2.306(3) 2_577
Cd1 N1 2.307(3) .
Cd1 O2 2.325(3) 2_577
Cd1 O2 2.325(3) .
O1 C6 1.254(4) .
O2 N3 1.281(4) .
O3 N3 1.239(4) .
O4 N3 1.229(4) .
N1 C1 1.337(5) .
N1 C5 1.343(5) .
N2 C6 1.335(5) .
N2 C7 1.459(5) .
N2 C8 1.472(5) 2_656
C1 C2 1.383(5) .
C1 H1A 0.9500 .
C2 C3 1.387(5) .
C2 H2A 0.9500 .
C3 C4 1.386(5) .
C3 C6 1.500(5) .
C4 C5 1.379(6) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C7 C8 1.520(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N2 1.472(5) 2_656
C8 H8A 0.9900 .
C8 H8B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Cd1 O2 N3 16.4(3) 2_567 .
O1 Cd1 O2 N3 -163.6(3) 1_565 .
N1 Cd1 O2 N3 101.5(3) 2_577 .
N1 Cd1 O2 N3 -78.5(3) . .
O1 Cd1 N1 C1 83.7(3) 2_567 .
O1 Cd1 N1 C1 -96.3(3) 1_565 .
O2 Cd1 N1 C1 2.0(3) 2_577 .
O2 Cd1 N1 C1 -178.0(3) . .
O1 Cd1 N1 C5 -94.4(3) 2_567 .
O1 Cd1 N1 C5 85.6(3) 1_565 .
O2 Cd1 N1 C5 -176.2(3) 2_577 .
O2 Cd1 N1 C5 3.8(3) . .
Cd1 O2 N3 O4 -56.0(4) . .
Cd1 O2 N3 O3 125.2(3) . .
C5 N1 C1 C2 1.6(6) . .
Cd1 N1 C1 C2 -176.6(3) . .
N1 C1 C2 C3 -0.2(6) . .
C1 C2 C3 C4 -0.8(5) . .
C1 C2 C3 C6 172.9(3) . .
C2 C3 C4 C5 0.5(6) . .
C6 C3 C4 C5 -173.8(3) . .
C1 N1 C5 C4 -1.9(6) . .
Cd1 N1 C5 C4 176.4(3) . .
C3 C4 C5 N1 0.9(6) . .
Cd1 O1 C6 N2 -119.7(3) 1_545 .
Cd1 O1 C6 C3 64.3(4) 1_545 .
C7 N2 C6 O1 -177.8(3) . .
C8 N2 C6 O1 3.7(5) 2_656 .
C7 N2 C6 C3 -1.9(5) . .
C8 N2 C6 C3 179.5(3) 2_656 .
C2 C3 C6 O1 -120.3(4) . .
C4 C3 C6 O1 53.5(5) . .
C2 C3 C6 N2 63.6(5) . .
C4 C3 C6 N2 -122.6(4) . .
C6 N2 C7 C8 -121.7(4) . .
C8 N2 C7 C8 56.9(4) 2_656 .
N2 C7 C8 N2 -54.6(4) . 2_656
