#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214554.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_7214554
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            'C48 H44 Cd Cl2 N16 O10'
_chemical_formula_weight         1188.29
_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                99.715(2)
_cell_angle_beta                 98.778(2)
_cell_angle_gamma                92.825(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6965(5)
_cell_length_b                   10.9917(5)
_cell_length_c                   11.8093(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.8
_cell_volume                     1348.49(11)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21757
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.8732
_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            Yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0447
_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)+(0.0961P)²+0.4247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                5592
_reflns_number_total             6189
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40754c.txt
_cod_data_source_block           DG2
_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        1348.49(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214554
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 1.2659(3) 0.0797(3) 0.9081(3) 0.0574(7) Uani 1 1 d .
H1 H 1.3044 0.0662 0.9805 0.069 Uiso 1 1 calc R
C2 C 1.3410(3) 0.1125(3) 0.8328(3) 0.0660(8) Uani 1 1 d .
H2 H 1.4288 0.1198 0.8536 0.079 Uiso 1 1 calc R
C3 C 1.2855(3) 0.1348(3) 0.7258(3) 0.0632(8) Uani 1 1 d .
H3 H 1.3353 0.1571 0.6735 0.076 Uiso 1 1 calc R
C4 C 1.1538(3) 0.1233(2) 0.6973(2) 0.0489(6) Uani 1 1 d .
C5 C 1.0861(3) 0.0891(2) 0.7794(2) 0.0481(6) Uani 1 1 d .
H5 H 0.9980 0.0819 0.7615 0.058 Uiso 1 1 calc R
C6 C 1.0860(3) 0.1459(3) 0.5862(3) 0.0547(6) Uani 1 1 d .
H6 H 1.1315 0.1578 0.5273 0.066 Uiso 1 1 calc R
C7 C 0.8072(3) 0.2024(3) 0.4506(3) 0.0550(6) Uani 1 1 d .
H7 H 0.7673 0.2103 0.5158 0.066 Uiso 1 1 calc R
C8 C 0.7388(3) 0.2275(3) 0.3403(3) 0.0532(6) Uani 1 1 d .
C9 C 0.6182(3) 0.2682(4) 0.3323(4) 0.0741(9) Uani 1 1 d .
H9 H 0.5787 0.2816 0.3977 0.089 Uiso 1 1 calc R
C10 C 0.5568(3) 0.2889(4) 0.2265(4) 0.0836(11) Uani 1 1 d .
H10 H 0.4758 0.3170 0.2197 0.100 Uiso 1 1 calc R
C11 C 0.6172(3) 0.2675(3) 0.1322(3) 0.0697(8) Uani 1 1 d .
H11 H 0.5743 0.2787 0.0605 0.084 Uiso 1 1 calc R
C12 C 0.7928(3) 0.2122(3) 0.2400(3) 0.0546(6) Uani 1 1 d .
H12 H 0.8749 0.1870 0.2449 0.066 Uiso 1 1 calc R
C13 C 1.2277(2) 0.0338(3) 1.2245(2) 0.0483(6) Uani 1 1 d .
H13 H 1.2319 -0.0492 1.1936 0.058 Uiso 1 1 calc R
C14 C 1.3071(2) 0.0845(3) 1.3284(2) 0.0448(5) Uani 1 1 d .
C15 C 1.3021(2) 0.2077(3) 1.3734(3) 0.0518(6) Uani 1 1 d .
H15 H 1.3535 0.2444 1.4428 0.062 Uiso 1 1 calc R
C16 C 1.2192(3) 0.2758(3) 1.3132(3) 0.0616(7) Uani 1 1 d .
H16 H 1.2150 0.3596 1.3411 0.074 Uiso 1 1 calc R
C17 C 1.1432(3) 0.2193(3) 1.2123(3) 0.0582(7) Uani 1 1 d .
H17 H 1.0873 0.2665 1.1734 0.070 Uiso 1 1 calc R
C18 C 1.3919(2) 0.0032(3) 1.3848(2) 0.0494(6) Uani 1 1 d .
H18 H 1.3933 -0.0791 1.3501 0.059 Uiso 1 1 calc R
C19 C 0.9849(3) 0.4596(3) 0.6275(3) 0.0610(8) Uani 1 1 d .
H19 H 0.8970 0.4462 0.6121 0.073 Uiso 1 1 calc R
C20 C 1.0527(3) 0.4403(2) 0.7392(3) 0.0588(7) Uani 1 1 d .
C21 C 0.9849(3) 0.3905(3) 0.8137(3) 0.0649(8) Uani 1 1 d .
H21 H 0.8977 0.3739 0.7911 0.078 Uiso 1 1 calc R
C22 C 1.2377(4) 0.4422(3) 0.8793(4) 0.0811(11) Uani 1 1 d .
H22 H 1.3243 0.4603 0.9051 0.097 Uiso 1 1 calc R
C23 C 1.1627(4) 0.3934(3) 0.9480(4) 0.0744(9) Uani 1 1 d .
H23 H 1.2011 0.3794 1.0204 0.089 Uiso 1 1 calc R
C24 C 1.1832(4) 0.4639(3) 0.7718(4) 0.0719(9) Uani 1 1 d .
H24 H 1.2324 0.4936 0.7224 0.086 Uiso 1 1 calc R
N1 N 1.1386(2) 0.0660(2) 0.8819(2) 0.0501(5) Uani 1 1 d .
N2 N 0.9683(3) 0.1495(2) 0.5693(2) 0.0552(6) Uani 1 1 d .
N3 N 0.9199(3) 0.1701(2) 0.4579(2) 0.0567(6) Uani 1 1 d .
N4 N 0.7354(3) 0.2310(3) 0.1378(2) 0.0632(6) Uani 1 1 d .
N5 N 1.1455(2) 0.0997(2) 1.1669(2) 0.0521(5) Uani 1 1 d .
N6 N 1.4623(2) 0.0454(2) 1.4799(2) 0.0602(6) Uani 1 1 d .
N7 N 1.0421(3) 0.4940(3) 0.5511(3) 0.0720(8) Uani 1 1 d .
N8 N 1.0381(3) 0.3650(3) 0.9168(3) 0.0696(7) Uani 1 1 d .
O1 O 0.5219(4) 0.6339(6) 0.3108(7) 0.198(3) Uani 1 1 d .
O2 O 0.3773(12) 0.5264(7) 0.1790(8) 0.348(8) Uani 1 1 d .
O1W O 1.09647(19) -0.1793(2) 1.01263(19) 0.0576(5) Uani 1 1 d D
O3 O 0.3669(8) 0.7222(4) 0.2004(7) 0.221(3) Uani 1 1 d .
O4 O 0.3228(6) 0.6061(17) 0.3118(12) 0.396(10) Uani 1 1 d .
Cl1 Cl 0.40262(9) 0.62383(9) 0.24724(12) 0.0855(3) Uani 1 1 d .
Cd1 Cd 1.0000 0.0000 1.0000 0.04770(12) Uani 1 2 d S
H1WA H 1.1575 -0.2106 0.9644 0.061 Uiso 1 1 d D
H1WB H 1.0421 -0.2456 1.0201 0.092 Uiso 1 1 d D
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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 122.8(3) . .
C1 C2 C3 119.4(3) . .
C2 C3 C4 118.9(3) . .
C5 C4 C3 117.2(3) . .
C5 C4 C6 119.8(3) . .
C3 C4 C6 123.0(3) . .
N1 C5 C4 124.3(3) . .
N2 C6 C4 121.1(3) . .
N3 C7 C8 120.8(3) . .
C9 C8 C12 117.1(3) . .
C9 C8 C7 121.5(3) . .
C12 C8 C7 121.4(3) . .
C10 C9 C8 119.5(3) . .
C11 C10 C9 118.7(3) . .
N4 C11 C10 123.2(4) . .
N4 C12 C8 124.3(3) . .
N5 C13 C14 122.9(3) . .
C15 C14 C13 118.6(2) . .
C15 C14 C18 123.2(2) . .
C13 C14 C18 118.2(2) . .
C14 C15 C16 118.5(3) . .
C17 C16 C15 119.7(3) . .
N5 C17 C16 123.2(3) . .
N6 C18 C14 119.7(3) . .
N7 C19 C20 122.0(3) . .
C21 C20 C24 118.5(3) . .
C21 C20 C19 118.5(3) . .
C24 C20 C19 122.9(3) . .
N8 C21 C20 123.6(3) . .
C23 C22 C24 119.3(4) . .
N8 C23 C22 123.7(4) . .
C22 C24 C20 118.2(4) . .
C5 N1 C1 117.3(2) . .
C5 N1 Cd1 116.73(17) . .
C1 N1 Cd1 125.9(2) . .
C6 N2 N3 113.2(2) . .
C7 N3 N2 112.4(3) . .
C12 N4 C11 117.2(3) . .
C17 N5 C13 117.2(2) . .
C17 N5 Cd1 122.38(18) . .
C13 N5 Cd1 120.24(19) . .
C18 N6 N6 111.7(3) . 2_858
C19 N7 N7 112.5(4) . 2_766
C23 N8 C21 116.6(3) . .
O2 Cl1 O4 96.9(9) . .
O2 Cl1 O3 113.0(5) . .
O4 Cl1 O3 105.5(7) . .
O2 Cl1 O1 113.4(5) . .
O4 Cl1 O1 109.1(6) . .
O3 Cl1 O1 116.7(4) . .
O1W Cd1 O1W 180.000(1) . 2_757
O1W Cd1 N1 93.15(8) . .
O1W Cd1 N1 86.85(8) 2_757 .
O1W Cd1 N1 86.85(8) . 2_757
O1W Cd1 N1 93.15(8) 2_757 2_757
N1 Cd1 N1 180.000(1) . 2_757
O1W Cd1 N5 88.77(8) . .
O1W Cd1 N5 91.23(8) 2_757 .
N1 Cd1 N5 88.76(8) . .
N1 Cd1 N5 91.24(8) 2_757 .
O1W Cd1 N5 91.23(8) . 2_757
O1W Cd1 N5 88.77(8) 2_757 2_757
N1 Cd1 N5 91.24(8) . 2_757
N1 Cd1 N5 88.76(8) 2_757 2_757
N5 Cd1 N5 180.000(1) . 2_757
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(4) .
C1 C2 1.365(5) .
C2 C3 1.378(5) .
C3 C4 1.392(4) .
C4 C5 1.384(4) .
C4 C6 1.465(4) .
C5 N1 1.325(4) .
C6 N2 1.248(4) .
C7 N3 1.269(4) .
C7 C8 1.469(4) .
C8 C9 1.381(4) .
C8 C12 1.384(4) .
C9 C10 1.380(6) .
C10 C11 1.363(6) .
C11 N4 1.341(4) .
C12 N4 1.322(4) .
C13 N5 1.345(3) .
C13 C14 1.394(4) .
C14 C15 1.376(4) .
C14 C18 1.470(4) .
C15 C16 1.380(4) .
C16 C17 1.368(5) .
C17 N5 1.336(4) .
C18 N6 1.255(3) .
C19 N7 1.262(5) .
C19 C20 1.459(5) .
C20 C21 1.385(5) .
C20 C24 1.390(5) .
C21 N8 1.344(5) .
C22 C23 1.376(6) .
C22 C24 1.378(5) .
C23 N8 1.334(5) .
N1 Cd1 2.353(2) .
N2 N3 1.397(3) .
N5 Cd1 2.382(2) .
N6 N6 1.412(5) 2_858
N7 N7 1.421(6) 2_766
O1 Cl1 1.367(5) .
O2 Cl1 1.217(6) .
O1W Cd1 2.286(2) .
O3 Cl1 1.341(6) .
O4 Cl1 1.257(9) .
Cd1 O1W 2.286(2) 2_757
Cd1 N1 2.353(2) 2_757
Cd1 N5 2.382(2) 2_757
