#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:23:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180503 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/72/7217276.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_7217276
loop_
_publ_author_name
'Suman, Kumari'
'Baig, Fayaz'
'Kant, Rajani'
'Gupta, Vivek'
'Mandal, Sanjay'
'Sarkar, Madhushree'
_publ_section_title
;
 Is Metal Metathesis a Framework-Templating Strategy to Synthesize
 Coordination Polymers? Transmetallation Studies involving Flexible
 ligands
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA04166F
_journal_year                    2014
_chemical_formula_moiety         'C32 H40 Cu N8 O6, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C32 H44 Cd Cl2 N8 O16'
_chemical_formula_weight         980.05
_chemical_name_systematic
;
catena-poly[diaquabis-μ-{N, N-bis(3-pyridyl)butanediamido}cadmium(II)
 perchlorate dihydrate]  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                106.099(2)
_cell_angle_beta                 90.817(2)
_cell_angle_gamma                93.146(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0727(2)
_cell_length_b                   9.0760(2)
_cell_length_c                   15.3648(3)
_cell_measurement_reflns_used    11214
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0248
_cell_measurement_theta_min      3.5011
_cell_volume                     1213.18(5)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction,2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction,2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction,2010)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  PLATON(Spek,2009)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '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  0.0411
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19787
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.969
_refine_diff_density_min         -1.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1115P)²+0.3356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                3982
_reflns_number_total             4260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra04166f2.cif
_cod_data_source_block           CP-4-Cd
_cod_original_cell_volume        1213.17(4)
_cod_database_code               7217276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.6175(6) 0.8336(6) 0.9833(3) 0.0429(11) Uani d . 1
H H1 0.5799 0.8609 1.0412 0.052 Uiso calc R 1
C C2 0.6928(7) 0.9448(6) 0.9531(4) 0.0518(13) Uani d . 1
H H2 0.7053 1.0451 0.9901 0.062 Uiso calc R 1
C C3 0.7496(6) 0.9059(6) 0.8673(4) 0.0481(12) Uani d . 1
H H3 0.8029 0.9786 0.8461 0.058 Uiso calc R 1
C C4 0.7255(5) 0.7579(5) 0.8144(3) 0.0369(10) Uani d . 1
C C5 0.6490(5) 0.6535(5) 0.8500(3) 0.0367(10) Uani d . 1
H H5 0.6334 0.5529 0.8139 0.044 Uiso calc R 1
C C6 0.8087(6) 0.7872(6) 0.6671(4) 0.0467(12) Uani d . 1
C C7 0.8759(7) 0.6951(6) 0.5807(4) 0.0544(14) Uani d . 1
H H7A 0.9708 0.6626 0.5956 0.065 Uiso calc R 1
H H7B 0.8124 0.6034 0.5544 0.065 Uiso calc R 1
C C8 0.8970(10) 0.7839(7) 0.5112(5) 0.081(2) Uani d . 1
H H8A 0.8017 0.8151 0.4958 0.097 Uiso calc R 1
H H8B 0.9591 0.8763 0.538 0.097 Uiso calc R 1
C C9 0.9658(7) 0.6937(6) 0.4255(4) 0.0532(13) Uani d . 1
H H9A 1.065 0.6707 0.4396 0.064 Uiso calc R 1
H H9B 0.9087 0.5971 0.401 0.064 Uiso calc R 1
C C10 0.9724(9) 0.7808(7) 0.3552(5) 0.077(2) Uani d . 1
H H10A 0.8726 0.8008 0.3403 0.092 Uiso calc R 1
H H10B 1.0256 0.8793 0.3812 0.092 Uiso calc R 1
C C11 1.0449(6) 0.7001(5) 0.2691(4) 0.0452(12) Uani d . 1
C C12 1.0742(5) 0.7100(5) 0.1115(3) 0.0375(10) Uani d . 1
C C13 0.9950(6) 0.7261(6) 0.0376(4) 0.0499(12) Uani d . 1
H H13 0.9021 0.7656 0.0444 0.06 Uiso calc R 1
C C14 1.0575(6) 0.6817(7) -0.0476(4) 0.0552(14) Uani d . 1
H H14 1.0067 0.6906 -0.0987 0.066 Uiso calc R 1
C C15 0.1939(6) 0.6253(6) 0.9455(3) 0.0445(11) Uani d . 1
H H15 0.2346 0.5948 0.8885 0.053 Uiso calc R 1
C C16 0.2133(5) 0.6566(6) 1.0982(3) 0.0391(10) Uani d . 1
H H16 0.2694 0.6515 1.1483 0.047 Uiso calc R 1
Cd Cd1 0.5 0.5 1.0 0.0328(2) Uani d S 1
Cl Cl1 0.7604(3) 0.1224(3) 0.24172(13) 0.1004(8) Uani d . 1
O O4 0.6462(10) 0.1520(11) 0.1888(7) 0.149(3) Uiso d . 1
O O6 0.8829(16) 0.0638(17) 0.1934(10) 0.112(4) Uiso d P 0.5
O O5 0.781(3) 0.146(3) 0.3307(16) 0.160(8) Uiso d P 0.5
N N1 0.5963(4) 0.6887(4) 0.9329(3) 0.0351(8) Uani d . 1
N N2 0.7824(5) 0.7028(5) 0.7272(3) 0.0514(11) Uani d . 1
H H2A 0.8023 0.6077 0.7103 0.062 Uiso calc R 1
N N3 1.0138(5) 0.7554(5) 0.1976(3) 0.0499(11) Uani d . 1
H H3A 0.9509 0.8252 0.2061 0.06 Uiso calc R 1
N N4 0.2715(4) 0.6118(4) 1.0163(3) 0.0366(8) Uani d . 1
O O1 0.7829(5) 0.9203(4) 0.6822(3) 0.0621(11) Uani d . 1
O O2 1.1265(5) 0.5978(5) 0.2640(3) 0.0603(11) Uani d . 1
O O1W 0.5793(4) 0.6557(4) 1.1442(2) 0.0494(8) Uani d . 1
H H1WA 0.5577 0.6096 1.1849 0.074 Uiso d R 1
H H1WB 0.5363 0.7411 1.1564 0.074 Uiso d R 1
O O2W 0.4507(12) 0.9028(13) 0.2409(8) 0.179(4) Uiso d G 1
O O6A 0.7711(19) -0.046(2) 0.1903(12) 0.136(5) Uiso d P 0.5
O O3 0.849(2) 0.294(2) 0.2634(13) 0.305(9) Uiso d . 1
O O5A 0.708(3) 0.094(3) 0.3187(17) 0.164(8) Uiso d P 0.5
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 122.6(4)
N1 C1 H1 . . 118.7
C2 C1 H1 . . 118.7
C1 C2 C3 . . 119.4(5)
C1 C2 H2 . . 120.3
C3 C2 H2 . . 120.3
C4 C3 C2 . . 118.4(5)
C4 C3 H3 . . 120.8
C2 C3 H3 . . 120.8
C3 C4 C5 . . 118.5(4)
C3 C4 N2 . . 123.7(4)
C5 C4 N2 . . 117.7(4)
N1 C5 C4 . . 123.7(4)
N1 C5 H5 . . 118.1
C4 C5 H5 . . 118.1
O1 C6 N2 . . 123.4(5)
O1 C6 C7 . . 124.0(5)
N2 C6 C7 . . 112.6(4)
C8 C7 C6 . . 113.2(5)
C8 C7 H7A . . 108.9
C6 C7 H7A . . 108.9
C8 C7 H7B . . 108.9
C6 C7 H7B . . 108.9
H7A C7 H7B . . 107.7
C9 C8 C7 . . 113.6(5)
C9 C8 H8A . . 108.9
C7 C8 H8A . . 108.9
C9 C8 H8B . . 108.9
C7 C8 H8B . . 108.9
H8A C8 H8B . . 107.7
C10 C9 C8 . . 111.8(5)
C10 C9 H9A . . 109.3
C8 C9 H9A . . 109.3
C10 C9 H9B . . 109.3
C8 C9 H9B . . 109.3
H9A C9 H9B . . 107.9
C11 C10 C9 . . 114.7(5)
C11 C10 H10A . . 108.6
C9 C10 H10A . . 108.6
C11 C10 H10B . . 108.6
C9 C10 H10B . . 108.6
H10A C10 H10B . . 107.6
O2 C11 N3 . . 122.7(5)
O2 C11 C10 . . 123.2(5)
N3 C11 C10 . . 114.1(5)
C16 C12 C13 1_654 . 118.3(5)
C16 C12 N3 1_654 . 122.4(4)
C13 C12 N3 . . 119.3(4)
C12 C13 C14 . . 118.5(4)
C12 C13 H13 . . 120.7
C14 C13 H13 . . 120.7
C15 C14 C13 1_654 . 118.9(5)
C15 C14 H14 1_654 . 120.5
C13 C14 H14 . . 120.5
N4 C15 C14 . 1_456 122.9(5)
N4 C15 H15 . . 118.6
C14 C15 H15 1_456 . 118.6
N4 C16 C12 . 1_456 122.9(4)
N4 C16 H16 . . 118.6
C12 C16 H16 1_456 . 118.6
N4 Cd1 N4 . 2_667 179.9990(10)
N4 Cd1 O1W . 2_667 89.58(13)
N4 Cd1 O1W 2_667 2_667 90.41(13)
N4 Cd1 O1W . . 90.42(13)
N4 Cd1 O1W 2_667 . 89.59(13)
O1W Cd1 O1W 2_667 . 180.00(18)
N4 Cd1 N1 . 2_667 89.49(13)
N4 Cd1 N1 2_667 2_667 90.51(12)
O1W Cd1 N1 2_667 2_667 90.38(13)
O1W Cd1 N1 . 2_667 89.62(13)
N4 Cd1 N1 . . 90.51(12)
N4 Cd1 N1 2_667 . 89.49(13)
O1W Cd1 N1 2_667 . 89.62(13)
O1W Cd1 N1 . . 90.38(13)
N1 Cd1 N1 2_667 . 179.9990(10)
O5 Cl1 O4 . . 133.3(11)
O5A Cl1 O4 . . 110.8(11)
O5 Cl1 O6 . . 112.2(12)
O5A Cl1 O6 . . 128.1(12)
O4 Cl1 O6 . . 114.4(7)
O5 Cl1 O6A . . 111.6(12)
O5A Cl1 O6A . . 95.2(12)
O4 Cl1 O6A . . 96.9(8)
O5 Cl1 O3 . . 82.5(12)
O5A Cl1 O3 . . 111.7(12)
O4 Cl1 O3 . . 96.7(8)
O6 Cl1 O3 . . 87.0(9)
O6A Cl1 O3 . . 142.9(9)
C5 N1 C1 . . 117.5(4)
C5 N1 Cd1 . . 122.6(3)
C1 N1 Cd1 . . 119.4(3)
C6 N2 C4 . . 125.8(4)
C6 N2 H2A . . 117.1
C4 N2 H2A . . 117.1
C11 N3 C12 . . 126.4(4)
C11 N3 H3A . . 116.8
C12 N3 H3A . . 116.8
C15 N4 C16 . . 118.5(4)
C15 N4 Cd1 . . 121.7(3)
C16 N4 Cd1 . . 119.8(3)
Cd1 O1W H1WA . . 110.1
Cd1 O1W H1WB . . 109.9
H1WA O1W H1WB . . 108.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.330(6)
C1 C2 . 1.375(8)
C1 H1 . 0.93
C2 C3 . 1.381(7)
C2 H2 . 0.93
C3 C4 . 1.368(7)
C3 H3 . 0.93
C4 C5 . 1.380(6)
C4 N2 . 1.410(6)
C5 N1 . 1.326(6)
C5 H5 . 0.93
C6 O1 . 1.202(6)
C6 N2 . 1.369(7)
C6 C7 . 1.515(7)
C7 C8 . 1.515(8)
C7 H7A . 0.97
C7 H7B . 0.97
C8 C9 . 1.509(7)
C8 H8A . 0.97
C8 H8B . 0.97
C9 C10 . 1.505(8)
C9 H9A . 0.97
C9 H9B . 0.97
C10 C11 . 1.503(7)
C10 H10A . 0.97
C10 H10B . 0.97
C11 O2 . 1.205(6)
C11 N3 . 1.361(7)
C12 C16 1_654 1.375(6)
C12 C13 . 1.381(7)
C12 N3 . 1.401(6)
C13 C14 . 1.396(8)
C13 H13 . 0.93
C14 C15 1_654 1.359(8)
C14 H14 . 0.93
C15 N4 . 1.326(6)
C15 C14 1_456 1.359(8)
C15 H15 . 0.93
C16 N4 . 1.336(6)
C16 C12 1_456 1.375(6)
C16 H16 . 0.93
Cd1 N4 . 2.344(4)
Cd1 N4 2_667 2.344(4)
Cd1 O1W 2_667 2.352(3)
Cd1 O1W . 2.352(3)
Cd1 N1 2_667 2.367(4)
Cd1 N1 . 2.367(4)
Cl1 O5 . 1.33(2)
Cl1 O5A . 1.37(2)
Cl1 O4 . 1.391(10)
Cl1 O6 . 1.393(14)
Cl1 O6A . 1.523(18)
Cl1 O3 . 1.66(2)
N2 H2A . 0.86
N3 H3A . 0.86
O1W H1WA . 0.8621
O1W H1WB . 0.8618
