#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506700.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_4506700
loop_
_publ_author_name
'Deng, Ji-Hua'
'Zhong, Di-Chang'
'Luo, Xu-Zhong'
'Liu, Hui-Jin'
'Lu, Tong-Bu'
_publ_section_title
;
 2-Propyl-4,5-dicarboxylate-imidazole (H3PIDC) Based Cadmium(II)
 Coordination Compounds Stabilized by Supramolecular Interactions: From
 Mononuclear and Tetranuclear Oligomers to One-Dimensional (1D) Chain
 and Two-Dimensional (2D) Layer Polymers
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4861
_journal_paper_doi               10.1021/cg300678h
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C16 H18 Cd N4 O8'
_chemical_formula_weight         506.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.735(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.342(2)
_cell_length_b                   10.217(3)
_cell_length_c                   11.334(3)
_cell_measurement_reflns_used    2005
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.68
_cell_volume                     965.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4087
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7977
_exptl_absorpt_correction_T_min  0.7329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1679
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0279
_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)+(0.0356P)²+1.3756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                1321
_reflns_number_total             1679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300678h_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        965.5(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4506700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 1.0000 1.0000 0.01584(14) Uani 1 2 d S . .
O2 O 1.4254(3) 0.7738(3) 0.9315(2) 0.0269(6) Uani 1 1 d . . .
O1 O 1.2408(3) 0.8827(3) 1.0291(2) 0.0236(6) Uani 1 1 d . . .
N2 N 1.0469(4) 0.7808(3) 0.6673(3) 0.0227(7) Uani 1 1 d . A .
H2 H 1.0216 0.7543 0.5953 0.027 Uiso 1 1 calc R . .
C1 C 1.1776(4) 0.8222(4) 0.8326(3) 0.0159(8) Uani 1 1 d . . .
N1 N 1.0264(4) 0.8734(3) 0.8404(3) 0.0181(7) Uani 1 1 d . A .
C3 C 1.1923(4) 0.7637(4) 0.7244(3) 0.0178(8) Uani 1 1 d . . .
C5 C 0.9479(5) 0.8458(4) 0.7405(3) 0.0237(9) Uani 1 1 d . . .
C2 C 1.2880(5) 0.8285(4) 0.9387(3) 0.0211(8) Uani 1 1 d . . .
O3 O 1.4552(3) 0.6762(3) 0.7353(2) 0.0279(7) Uani 1 1 d . . .
H3 H 1.4454 0.7144 0.8003 0.042 Uiso 1 1 calc R . .
O4 O 1.3096(3) 0.6505(3) 0.5702(2) 0.0244(6) Uani 1 1 d . . .
C4 C 1.3266(4) 0.6925(4) 0.6710(3) 0.0189(8) Uani 1 1 d . . .
C6 C 0.7760(5) 0.8768(5) 0.7151(4) 0.0423(13) Uani 0.554(11) 1 d PD A 1
H6A H 0.7244 0.9033 0.7889 0.051 Uiso 0.554(11) 1 calc PR A 1
H6B H 0.7202 0.7979 0.6841 0.051 Uiso 0.554(11) 1 calc PR A 1
C7 C 0.7607(12) 0.9916(10) 0.6213(12) 0.063(3) Uani 0.554(11) 1 d PD A 1
H7A H 0.8121 1.0712 0.6548 0.075 Uiso 0.554(11) 1 calc PR A 1
H7B H 0.8194 0.9667 0.5501 0.075 Uiso 0.554(11) 1 calc PR A 1
C8 C 0.5859(11) 1.0234(9) 0.5850(11) 0.063(3) Uani 0.554(11) 1 d PDU A 1
H8A H 0.5366 0.9471 0.5461 0.094 Uiso 0.554(11) 1 calc PR A 1
H8B H 0.5835 1.0978 0.5303 0.094 Uiso 0.554(11) 1 calc PR A 1
H8C H 0.5261 1.0457 0.6553 0.094 Uiso 0.554(11) 1 calc PR A 1
C6' C 0.7760(5) 0.8768(5) 0.7151(4) 0.0423(13) Uani 0.446(11) 1 d PD A 2
H6'1 H 0.7397 0.8176 0.6505 0.051 Uiso 0.446(11) 1 calc PR A 2
H6'2 H 0.7171 0.8505 0.7858 0.051 Uiso 0.446(11) 1 calc PR A 2
C7' C 0.7203(12) 1.0055(8) 0.6836(8) 0.032(2) Uani 0.446(11) 1 d PD A 2
H7'1 H 0.7568 1.0712 0.7427 0.038 Uiso 0.446(11) 1 calc PR A 2
H7'2 H 0.6018 1.0081 0.6759 0.038 Uiso 0.446(11) 1 calc PR A 2
C8' C 0.7963(12) 1.0289(10) 0.5657(8) 0.032(2) Uani 0.446(11) 1 d PD A 2
H8'1 H 0.9125 1.0160 0.5740 0.048 Uiso 0.446(11) 1 calc PR A 2
H8'2 H 0.7741 1.1187 0.5396 0.048 Uiso 0.446(11) 1 calc PR A 2
H8'3 H 0.7516 0.9672 0.5073 0.048 Uiso 0.446(11) 1 calc PR A 2
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'
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 Cd1 N1 180.000(1) . 3_777
N1 Cd1 O1 73.44(10) . .
N1 Cd1 O1 106.56(10) 3_777 .
N1 Cd1 O1 106.56(10) . 3_777
N1 Cd1 O1 73.44(10) 3_777 3_777
O1 Cd1 O1 180.000(1) . 3_777
N1 Cd1 O4 91.18(10) . 2_756
N1 Cd1 O4 88.82(10) 3_777 2_756
O1 Cd1 O4 78.41(9) . 2_756
O1 Cd1 O4 101.59(9) 3_777 2_756
N1 Cd1 O4 88.82(10) . 4_576
N1 Cd1 O4 91.18(10) 3_777 4_576
O1 Cd1 O4 101.59(9) . 4_576
O1 Cd1 O4 78.41(9) 3_777 4_576
O4 Cd1 O4 180.000(1) 2_756 4_576
C2 O1 Cd1 113.8(2) . .
C5 N2 C3 108.6(3) . .
C5 N2 H2 125.7 . .
C3 N2 H2 125.7 . .
N1 C1 C3 109.3(3) . .
N1 C1 C2 118.5(3) . .
C3 C1 C2 132.0(3) . .
C5 N1 C1 107.2(3) . .
C5 N1 Cd1 139.3(3) . .
C1 N1 Cd1 112.7(2) . .
N2 C3 C1 105.4(3) . .
N2 C3 C4 122.7(3) . .
C1 C3 C4 131.9(3) . .
N1 C5 N2 109.5(3) . .
N1 C5 C6 124.7(3) . .
N2 C5 C6 125.8(3) . .
O1 C2 O2 123.7(3) . .
O1 C2 C1 118.8(3) . .
O2 C2 C1 117.5(3) . .
C4 O3 H3 109.5 . .
C4 O4 Cd1 118.8(2) . 2_746
O4 C4 O3 123.5(4) . .
O4 C4 C3 119.1(3) . .
O3 C4 C3 117.3(3) . .
C5 C6 C7 110.2(5) . .
C5 C6 H6A 109.6 . .
C7 C6 H6A 109.6 . .
C5 C6 H6B 109.6 . .
C7 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C8 C7 C6 113.1(8) . .
C8 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C8' C7' H7'1 111.2 . .
C8' C7' H7'2 111.2 . .
H7'1 C7' H7'2 109.1 . .
C7' C8' H8'1 109.5 . .
C7' C8' H8'2 109.5 . .
H8'1 C8' H8'2 109.5 . .
C7' C8' H8'3 109.5 . .
H8'1 C8' H8'3 109.5 . .
H8'2 C8' H8'3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.239(3) .
Cd1 N1 2.239(3) 3_777
Cd1 O1 2.354(3) .
Cd1 O1 2.354(3) 3_777
Cd1 O4 2.366(3) 2_756
Cd1 O4 2.366(3) 4_576
O2 C2 1.279(5) .
O1 C2 1.239(4) .
N2 C5 1.361(5) .
N2 C3 1.368(5) .
N2 H2 0.8800 .
C1 N1 1.372(4) .
C1 C3 1.373(5) .
C1 C2 1.494(5) .
N1 C5 1.321(5) .
C3 C4 1.480(5) .
C5 C6 1.488(6) .
O3 C4 1.290(4) .
O3 H3 0.8400 .
O4 C4 1.225(4) .
O4 Cd1 2.366(3) 2_746
C6 C7 1.586(9) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.538(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C7' C8' 1.515(9) .
C7' H7'1 0.9900 .
C7' H7'2 0.9900 .
C8' H8'1 0.9800 .
C8' H8'2 0.9800 .
C8' H8'3 0.9800 .
