#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214555.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_7214555
loop_
_publ_author_name
'Bhattacharya, Biswajit'
'Dey, Rajdip'
'Maity, Dilip Kumar'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Formation of three new metal organic hybrids of Cd(ii) with N,N′
 donor spacer: an in situ perchlorate to chloride transformation
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9457
_journal_paper_doi               10.1039/c3ce40754c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H22 Cd N4 O8'
_chemical_formula_weight         510.78
_chemical_name_systematic
;
 ?
;
_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                93.2460(10)
_cell_angle_beta                 113.2910(10)
_cell_angle_gamma                105.2300(10)
_cell_formula_units_Z            1
_cell_length_a                   7.47630(10)
_cell_length_b                   8.37070(10)
_cell_length_c                   9.01210(10)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.5
_cell_volume                     491.575(12)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8278
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.8234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0178
_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)+(0.0283P)²+0.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                2258
_reflns_number_total             2274
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40754c.txt
_cod_data_source_block           DG3
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        491.575(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214555
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
C1 C 0.7225(3) -0.1524(2) 0.6068(2) 0.0364(4) Uani 1 1 d .
H1 H 0.6855 -0.2508 0.6454 0.044 Uiso 1 1 calc R
C2 C 0.6317(3) -0.1538(2) 0.4408(2) 0.0406(4) Uani 1 1 d .
H2 H 0.5352 -0.2512 0.3692 0.049 Uiso 1 1 calc R
C3 C 0.6854(3) -0.0089(2) 0.3817(2) 0.0372(4) Uani 1 1 d .
H3 H 0.6273 -0.0074 0.2697 0.045 Uiso 1 1 calc R
C4 C 0.8277(2) 0.1347(2) 0.49261(19) 0.0296(3) Uani 1 1 d .
C5 C 0.9128(2) 0.1248(2) 0.65821(19) 0.0291(3) Uani 1 1 d .
H5 H 1.0097 0.2205 0.7325 0.035 Uiso 1 1 calc R
C6 C 0.8877(3) 0.2929(2) 0.4371(2) 0.0332(3) Uani 1 1 d .
H6 H 0.8618 0.2917 0.3272 0.040 Uiso 1 1 calc R
C7 C 0.6050(2) -0.27730(18) 0.95974(18) 0.0243(3) Uani 1 1 d .
C8 C 0.4600(2) -0.45397(19) 0.92935(19) 0.0274(3) Uani 1 1 d .
H8A H 0.4426 -0.5175 0.8286 0.033 Uiso 1 1 calc R
H8B H 0.3269 -0.4471 0.9155 0.033 Uiso 1 1 calc R
Cd1 Cd 1.0000 0.0000 1.0000 0.02716(6) Uani 1 2 d S
N1 N 0.8624(2) -0.01510(17) 0.71582(16) 0.0303(3) Uani 1 1 d .
N2 N 0.9747(3) 0.43156(18) 0.53778(18) 0.0387(3) Uani 1 1 d .
O1 O 0.77674(17) -0.26574(14) 0.95918(16) 0.0334(3) Uani 1 1 d .
O2 O 0.5532(2) -0.15466(17) 0.9852(2) 0.0526(4) Uani 1 1 d .
O1W O 1.17857(19) -0.19066(18) 0.98797(19) 0.0413(3) Uani 1 1 d D
O2W O 0.8092(2) -0.55503(18) 0.8098(2) 0.0470(3) Uani 1 1 d GD
H1WA H 1.174(4) -0.267(3) 1.059(3) 0.075(9) Uiso 1 1 d D
H1WB H 1.307(3) -0.159(3) 0.992(3) 0.058(7) Uiso 1 1 d D
H2WA H 0.812(4) -0.459(3) 0.862(3) 0.067(8) Uiso 1 1 d D
H2WB H 0.887(4) -0.531(4) 0.754(3) 0.078(9) Uiso 1 1 d D
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0443(9) 0.0238(8) 0.0371(9) 0.0050(7) 0.0182(7) 0.0033(7)
C2 0.0446(9) 0.0289(9) 0.0345(9) -0.0042(7) 0.0112(7) 0.0003(7)
C3 0.0445(9) 0.0358(9) 0.0245(8) 0.0018(7) 0.0098(7) 0.0102(8)
C4 0.0353(8) 0.0274(8) 0.0263(7) 0.0067(6) 0.0131(6) 0.0099(6)
C5 0.0343(8) 0.0231(8) 0.0254(7) 0.0046(6) 0.0099(6) 0.0059(6)
C6 0.0437(9) 0.0320(9) 0.0242(7) 0.0107(6) 0.0138(6) 0.0119(7)
C7 0.0257(7) 0.0201(7) 0.0259(7) 0.0066(5) 0.0114(5) 0.0041(6)
C8 0.0233(6) 0.0203(7) 0.0336(8) 0.0068(6) 0.0099(6) 0.0021(6)
Cd1 0.03686(10) 0.01628(9) 0.02442(9) 0.00589(6) 0.01208(6) 0.00318(6)
N1 0.0370(7) 0.0234(7) 0.0271(7) 0.0060(5) 0.0122(5) 0.0056(6)
N2 0.0579(9) 0.0286(8) 0.0280(7) 0.0121(6) 0.0180(7) 0.0099(7)
O1 0.0268(5) 0.0237(6) 0.0509(7) 0.0075(5) 0.0204(5) 0.0034(5)
O2 0.0495(8) 0.0230(6) 0.0986(12) 0.0079(7) 0.0462(8) 0.0093(6)
O1W 0.0321(6) 0.0399(7) 0.0608(9) 0.0128(6) 0.0276(6) 0.0118(6)
O2W 0.0534(8) 0.0325(7) 0.0574(9) 0.0023(6) 0.0304(7) 0.0077(6)
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
N1 C1 C2 122.95(16) . .
C1 C2 C3 119.18(16) . .
C2 C3 C4 118.71(16) . .
C3 C4 C5 118.34(15) . .
C3 C4 C6 121.08(15) . .
C5 C4 C6 120.58(15) . .
N1 C5 C4 123.17(15) . .
N2 C6 C4 120.55(15) . .
O2 C7 O1 123.34(14) . .
O2 C7 C8 119.79(14) . .
O1 C7 C8 116.87(13) . .
C7 C8 C8 111.78(15) . 2_647
O1 Cd1 O1 180.00(4) . 2_757
O1 Cd1 N1 91.26(5) . 2_757
O1 Cd1 N1 88.74(5) 2_757 2_757
O1 Cd1 N1 88.74(5) . .
O1 Cd1 N1 91.26(5) 2_757 .
N1 Cd1 N1 180.0 2_757 .
O1 Cd1 O1W 73.82(4) . .
O1 Cd1 O1W 106.18(4) 2_757 .
N1 Cd1 O1W 87.86(5) 2_757 .
N1 Cd1 O1W 92.14(5) . .
O1 Cd1 O1W 106.18(4) . 2_757
O1 Cd1 O1W 73.82(4) 2_757 2_757
N1 Cd1 O1W 92.14(5) 2_757 2_757
N1 Cd1 O1W 87.86(5) . 2_757
O1W Cd1 O1W 180.000(1) . 2_757
C5 N1 C1 117.64(14) . .
C5 N1 Cd1 118.00(10) . .
C1 N1 Cd1 124.13(11) . .
C6 N2 N2 112.10(17) . 2_766
C7 O1 Cd1 118.17(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.344(2) .
C1 C2 1.374(3) .
C2 C3 1.379(3) .
C3 C4 1.388(2) .
C4 C5 1.389(2) .
C4 C6 1.464(2) .
C5 N1 1.333(2) .
C6 N2 1.269(2) .
C7 O2 1.228(2) .
C7 O1 1.2644(19) .
C7 C8 1.521(2) .
C8 C8 1.525(3) 2_647
Cd1 O1 2.3110(11) .
Cd1 O1 2.3110(11) 2_757
Cd1 N1 2.3334(13) 2_757
Cd1 N1 2.3334(13) .
Cd1 O1W 2.3570(13) .
Cd1 O1W 2.3570(13) 2_757
N2 N2 1.409(3) 2_766
