#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:31:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180509 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/78/7217811.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_7217811
loop_
_publ_author_name
'Hou, Yuan-Feng'
'Liu, Bo'
'Yue, Ke-Fen'
'Zhou, Chun-Sheng'
'Wang, Yi-Meng'
'Yan, Ni'
'Wang, Yao-Yu'
_publ_section_title
;
 Five solvent-induced cadmium coordination polymers (CPs) based on the
 same mixed ligands
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              9560
_journal_paper_doi               10.1039/C4CE01359J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C20 H21 Br Cd N4 O4'
_chemical_formula_weight         573.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7933(7)
_cell_length_b                   17.7457(16)
_cell_length_c                   14.8568(12)
_cell_measurement_reflns_used    1796
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.29
_cell_volume                     2318.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10906
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  0.6722
_exptl_absorpt_correction_T_min  0.5189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0290
_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)+(0.0300P)²+0.0869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                1472
_reflns_number_total             2073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01359j2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7217809--7217813.cif.
;
_cod_original_sg_symbol_H-M      'Pnna '
_cod_database_code               7217811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'
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 0.08690(4) 0.2500 0.2500 0.03505(13) Uani 1 2 d S
N1 N 0.2523(4) 0.27625(16) 0.14027(18) 0.0391(7) Uani 1 1 d .
N2 N 0.4210(3) 0.33649(16) 0.0588(2) 0.0424(7) Uani 1 1 d .
O1 O -0.0735(4) 0.38332(19) 0.1996(2) 0.0944(12) Uani 1 1 d .
O2 O -0.0362(3) 0.33023(16) 0.33018(19) 0.0623(8) Uani 1 1 d .
Br1 Br -0.2500 0.5000 0.59589(4) 0.0717(2) Uani 1 2 d S
C1 C -0.2500 0.5000 0.4681(3) 0.0450(13) Uani 1 2 d S
C2 C -0.1734(4) 0.4438(2) 0.4230(2) 0.0438(9) Uani 1 1 d .
H2 H -0.1218 0.4066 0.4548 0.053 Uiso 1 1 calc R
C3 C -0.1740(4) 0.4434(2) 0.3294(2) 0.0401(9) Uani 1 1 d .
C4 C -0.2500 0.5000 0.2836(3) 0.0400(12) Uani 1 2 d S
H4 H -0.2500 0.5000 0.2210 0.048 Uiso 1 2 calc SR
C5 C -0.0882(4) 0.3818(2) 0.2815(3) 0.0501(10) Uani 1 1 d .
C6 C 0.2575(4) 0.24456(19) 0.0560(2) 0.0425(9) Uani 1 1 d .
H6 H 0.1992 0.2039 0.0368 0.051 Uiso 1 1 calc R
C7 C 0.3598(5) 0.2814(2) 0.0058(3) 0.0491(10) Uani 1 1 d .
H7 H 0.3845 0.2714 -0.0539 0.059 Uiso 1 1 calc R
C8 C 0.3532(4) 0.3314(2) 0.1400(2) 0.0428(9) Uani 1 1 d .
C9 C 0.3881(6) 0.3809(3) 0.2184(3) 0.0830(17) Uani 1 1 d .
H9A H 0.3261 0.3664 0.2687 0.124 Uiso 1 1 calc R
H9B H 0.3673 0.4324 0.2028 0.124 Uiso 1 1 calc R
H9C H 0.4935 0.3758 0.2341 0.124 Uiso 1 1 calc R
C10 C 0.5279(4) 0.3954(2) 0.0311(3) 0.0524(11) Uani 1 1 d .
H10A H 0.5815 0.3793 -0.0227 0.063 Uiso 1 1 calc R
H10B H 0.6024 0.4033 0.0783 0.063 Uiso 1 1 calc R
C11 C 0.4462(4) 0.4685(2) 0.0122(3) 0.0490(10) Uani 1 1 d .
H11A H 0.3884 0.4830 0.0651 0.059 Uiso 1 1 calc R
H11B H 0.3750 0.4609 -0.0368 0.059 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'
Br Br -0.2901 2.4595 '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
O2 Cd1 O2 119.49(16) . 4
O2 Cd1 N1 93.53(11) . 4
O2 Cd1 N1 126.47(11) 4 4
O2 Cd1 N1 126.47(11) . .
O2 Cd1 N1 93.53(11) 4 .
N1 Cd1 N1 98.77(16) 4 .
C8 N1 C6 106.1(3) . .
C8 N1 Cd1 126.4(2) . .
C6 N1 Cd1 127.0(2) . .
C8 N2 C7 107.1(3) . .
C8 N2 C10 125.6(3) . .
C7 N2 C10 127.0(3) . .
C5 O2 Cd1 110.3(3) . .
C2 C1 C2 121.8(5) 2_465 .
C2 C1 Br1 119.1(2) 2_465 .
C2 C1 Br1 119.1(2) . .
C1 C2 C3 119.2(4) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 119.3(4) . .
C4 C3 C5 122.3(4) . .
C2 C3 C5 118.4(3) . .
C3 C4 C3 121.1(5) . 2_465
C3 C4 H4 119.5 . .
C3 C4 H4 119.5 2_465 .
O1 C5 O2 123.5(4) . .
O1 C5 C3 120.5(4) . .
O2 C5 C3 116.0(4) . .
C7 C6 N1 109.3(3) . .
C7 C6 H6 125.3 . .
N1 C6 H6 125.3 . .
C6 C7 N2 107.0(3) . .
C6 C7 H7 126.5 . .
N2 C7 H7 126.5 . .
N1 C8 N2 110.4(3) . .
N1 C8 C9 124.9(3) . .
N2 C8 C9 124.6(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C11 111.1(3) . .
N2 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
N2 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C10 C11 C11 112.5(4) . 5_665
C10 C11 H11A 109.1 . .
C11 C11 H11A 109.1 5_665 .
C10 C11 H11B 109.1 . .
C11 C11 H11B 109.1 5_665 .
H11A C11 H11B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.149(3) .
Cd1 O2 2.149(3) 4
Cd1 N1 2.233(3) 4
Cd1 N1 2.234(3) .
N1 C8 1.321(4) .
N1 C6 1.374(4) .
N2 C8 1.349(4) .
N2 C7 1.365(5) .
N2 C10 1.465(4) .
O1 C5 1.223(5) .
O2 C5 1.253(5) .
Br1 C1 1.898(5) .
C1 C2 1.377(4) 2_465
C1 C2 1.377(4) .
C2 C3 1.391(5) .
C2 H2 0.9300 .
C3 C4 1.386(4) .
C3 C5 1.507(5) .
C4 C3 1.386(4) 2_465
C4 H4 0.9300 .
C6 C7 1.339(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.491(5) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.508(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C11 1.509(7) 5_665
C11 H11A 0.9700 .
C11 H11B 0.9700 .
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
O2 Cd1 N1 C8 38.9(4) . .
O2 Cd1 N1 C8 170.1(3) 4 .
N1 Cd1 N1 C8 -62.2(3) 4 .
O2 Cd1 N1 C6 -132.7(3) . .
O2 Cd1 N1 C6 -1.5(3) 4 .
N1 Cd1 N1 C6 126.2(3) 4 .
O2 Cd1 O2 C5 -76.4(3) 4 .
N1 Cd1 O2 C5 147.6(3) 4 .
N1 Cd1 O2 C5 44.0(3) . .
C2 C1 C2 C3 -0.4(2) 2_465 .
Br1 C1 C2 C3 179.6(2) . .
C1 C2 C3 C4 0.8(5) . .
C1 C2 C3 C5 179.5(3) . .
C2 C3 C4 C3 -0.4(2) . 2_465
C5 C3 C4 C3 -179.0(4) . 2_465
Cd1 O2 C5 O1 2.3(5) . .
Cd1 O2 C5 C3 -178.4(3) . .
C4 C3 C5 O1 5.7(6) . .
C2 C3 C5 O1 -172.9(4) . .
C4 C3 C5 O2 -173.7(3) . .
C2 C3 C5 O2 7.7(5) . .
C8 N1 C6 C7 -0.8(4) . .
Cd1 N1 C6 C7 172.2(3) . .
N1 C6 C7 N2 0.5(4) . .
C8 N2 C7 C6 -0.1(4) . .
C10 N2 C7 C6 -174.2(3) . .
C6 N1 C8 N2 0.7(4) . .
Cd1 N1 C8 N2 -172.4(2) . .
C6 N1 C8 C9 -179.1(4) . .
Cd1 N1 C8 C9 7.9(6) . .
C7 N2 C8 N1 -0.3(4) . .
C10 N2 C8 N1 173.8(3) . .
C7 N2 C8 C9 179.4(4) . .
C10 N2 C8 C9 -6.5(6) . .
C8 N2 C10 C11 -75.0(5) . .
C7 N2 C10 C11 98.0(4) . .
N2 C10 C11 C11 177.3(4) . 5_665
