#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101977.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_8101977
loop_
_publ_author_name
'Cai, T.-J.'
'Jiang, W.-J.'
'Peng, Z.-S.'
'Long, Y.-F.'
'Deng, Q.'
_publ_section_title
;
Crystal structure of chloro(acrylato-O,O')bis(1,10-phenanthroline-
N,N')cadmium(II), CdCl(C₃H₃O₂)(C₁₂H₈N₂)₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              231
_journal_page_last               232
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C27 H19 Cd Cl N4 O2'
_chemical_formula_weight         579.31
_chemical_name_systematic
; 
 chloro-acrylato-bis(1,10-phenanthroline)-cadmium(II)
;
_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                80.904(7)
_cell_angle_beta                 85.256(7)
_cell_angle_gamma                66.161(6)
_cell_formula_units_Z            2
_cell_length_a                   9.485(3)
_cell_length_b                   10.650(3)
_cell_length_c                   13.167(4)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.04
_cell_volume                     1201.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      273(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD Apex II'
_diffrn_measurement_method       omega
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11233
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²+0.3929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                5411
_reflns_number_total             5890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1785.cff
_cod_data_source_block           Cd(C12H10N2)2(C3H3O2)Cl
_cod_original_cell_volume        1201.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101977
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.564881(14) 0.730984(13) 0.741450(9) 0.03458(5) Uani 1 2 i d . . .
Cl Cl 0.74635(6) 0.48580(5) 0.80357(5) 0.05289(13) Uani 1 2 i d . . .
O1 O 0.7026(2) 0.8291(2) 0.60971(13) 0.0782(6) Uani 1 2 i d . . .
O2 O 0.7518(2) 0.8358(2) 0.76527(12) 0.0678(5) Uani 1 2 i d . . .
N1 N 0.46534(19) 0.70226(17) 0.58677(12) 0.0409(3) Uani 1 2 i d . . .
N2 N 0.33826(18) 0.65652(17) 0.77710(13) 0.0431(4) Uani 1 2 i d . . .
N3 N 0.36612(17) 0.96168(16) 0.72885(11) 0.0364(3) Uani 1 2 i d . . .
N4 N 0.48893(19) 0.79995(17) 0.90908(11) 0.0411(3) Uani 1 2 i d . . .
C1 C 0.5263(3) 0.7248(2) 0.49440(16) 0.0521(5) Uani 1 2 i d . . .
H1A H 0.6073 0.7535 0.4902 0.062 Uiso 1 2 i calc R . .
C2 C 0.4741(3) 0.7072(3) 0.40341(18) 0.0651(7) Uani 1 2 i d . . .
H2A H 0.5193 0.7247 0.3404 0.078 Uiso 1 2 i calc R . .
C3 C 0.3565(3) 0.6642(3) 0.40809(19) 0.0671(7) Uani 1 2 i d . . .
H3A H 0.3214 0.6510 0.3484 0.081 Uiso 1 2 i calc R . .
C4 C 0.2886(3) 0.6398(2) 0.50399(19) 0.0556(6) Uani 1 2 i d . . .
C5 C 0.1631(3) 0.5948(3) 0.5163(3) 0.0728(8) Uani 1 2 i d . . .
H5A H 0.1253 0.5796 0.4585 0.087 Uiso 1 2 i calc R . .
C6 C 0.0992(3) 0.5743(3) 0.6088(3) 0.0732(8) Uani 1 2 i d . . .
H6A H 0.0169 0.5472 0.6135 0.088 Uiso 1 2 i calc R . .
C7 C 0.1554(2) 0.5934(2) 0.7011(2) 0.0557(6) Uani 1 2 i d . . .
C8 C 0.0912(3) 0.5734(2) 0.7993(2) 0.0660(7) Uani 1 2 i d . . .
H8A H 0.0081 0.5472 0.8071 0.079 Uiso 1 2 i calc R . .
C9 C 0.1513(3) 0.5926(3) 0.8826(2) 0.0637(6) Uani 1 2 i d . . .
H9A H 0.1107 0.5785 0.9481 0.076 Uiso 1 2 i calc R . .
C10 C 0.2756(3) 0.6340(2) 0.86904(18) 0.0540(5) Uani 1 2 i d . . .
H10A H 0.3160 0.6464 0.9269 0.065 Uiso 1 2 i calc R . .
C11 C 0.3469(2) 0.66070(19) 0.59290(16) 0.0419(4) Uani 1 2 i d . . .
C12 C 0.2798(2) 0.63618(19) 0.69328(17) 0.0427(4) Uani 1 2 i d . . .
C13 C 0.3089(2) 1.0421(2) 0.64160(14) 0.0424(4) Uani 1 2 i d . . .
H13A H 0.3535 1.0110 0.5798 0.051 Uiso 1 2 i calc R . .
C14 C 0.1857(2) 1.1705(2) 0.63806(15) 0.0474(5) Uani 1 2 i d . . .
H14A H 0.1496 1.2238 0.5752 0.057 Uiso 1 2 i calc R . .
C15 C 0.1185(3) 1.2174(2) 0.72818(16) 0.0508(5) Uani 1 2 i d . . .
H15A H 0.0340 1.3017 0.7273 0.061 Uiso 1 2 i calc R . .
C16 C 0.1783(2) 1.1368(2) 0.82260(15) 0.0479(5) Uani 1 2 i d . . .
C17 C 0.1184(3) 1.1814(3) 0.92048(19) 0.0727(8) Uani 1 2 i d . . .
H17A H 0.0331 1.2645 0.9229 0.087 Uiso 1 2 i calc R . .
C18 C 0.1839(4) 1.1045(3) 1.00887(19) 0.0777(9) Uani 1 2 i d . . .
H18A H 0.1452 1.1374 1.0711 0.093 Uiso 1 2 i calc R . .
C19 C 0.3114(3) 0.9736(2) 1.00903(16) 0.0582(6) Uani 1 2 i d . . .
C20 C 0.3831(4) 0.8889(3) 1.09949(17) 0.0771(9) Uani 1 2 i d . . .
H20A H 0.3487 0.9179 1.1634 0.093 Uiso 1 2 i calc R . .
C21 C 0.5022(4) 0.7653(3) 1.09279(17) 0.0772(9) Uani 1 2 i d . . .
H21A H 0.5499 0.7087 1.1520 0.093 Uiso 1 2 i calc R . .
C22 C 0.5528(3) 0.7238(2) 0.99629(16) 0.0574(6) Uani 1 2 i d . . .
H22A H 0.6350 0.6390 0.9928 0.069 Uiso 1 2 i calc R . .
C23 C 0.3034(2) 1.00854(19) 0.81920(13) 0.0374(4) Uani 1 2 i d . . .
C24 C 0.3702(2) 0.9237(2) 0.91464(14) 0.0415(4) Uani 1 2 i d . . .
C25 C 0.9542(5) 0.9654(4) 0.6789(4) 0.1190(15) Uani 1 2 i d . . .
H25A H 0.9617 0.9388 0.7497 0.143 Uiso 1 2 i calc R . .
H25B H 1.0120 1.0127 0.6451 0.143 Uiso 1 2 i calc R . .
C26 C 0.8677(4) 0.9379(3) 0.6300(3) 0.0785(8) Uani 1 2 i d . . .
H26A H 0.8646 0.9668 0.5595 0.094 Uiso 1 2 i calc R . .
C27 C 0.7668(2) 0.8627(2) 0.67185(15) 0.0437(4) Uani 1 2 i 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
_geom_angle_publ_flag
N4 Cd1 N3 69.47(5) . . ?
N4 Cd1 N1 142.67(6) . . ?
N3 Cd1 N1 87.94(5) . . ?
N4 Cd1 O1 125.66(6) . . ?
N3 Cd1 O1 85.66(7) . . ?
N1 Cd1 O1 79.46(6) . . ?
N4 Cd1 O2 78.81(6) . . ?
N3 Cd1 O2 87.37(7) . . ?
N1 Cd1 O2 131.08(6) . . ?
O1 Cd1 O2 51.63(6) . . ?
N4 Cd1 Cl 95.99(4) . . ?
N3 Cd1 Cl 164.66(4) . . ?
N1 Cd1 Cl 101.89(4) . . ?
O1 Cd1 Cl 107.54(6) . . ?
O2 Cd1 Cl 94.72(5) . . ?
N4 Cd1 N2 81.08(6) . . ?
N3 Cd1 N2 83.90(6) . . ?
N1 Cd1 N2 66.85(6) . . ?
O1 Cd1 N2 144.98(6) . . ?
O2 Cd1 N2 159.81(6) . . ?
Cl Cd1 N2 89.14(5) . . ?
C27 O1 Cd1 94.48(14) . . ?
C27 O2 Cd1 91.44(13) . . ?
C1 N1 C11 118.43(18) . . ?
C1 N1 Cd1 121.23(14) . . ?
C11 N1 Cd1 120.33(13) . . ?
C10 N2 C12 117.95(19) . . ?
C10 N2 Cd1 126.36(15) . . ?
C12 N2 Cd1 115.68(13) . . ?
C13 N3 C23 118.38(16) . . ?
C13 N3 Cd1 125.21(12) . . ?
C23 N3 Cd1 116.31(11) . . ?
C22 N4 C24 118.17(17) . . ?
C22 N4 Cd1 124.62(14) . . ?
C24 N4 Cd1 117.19(12) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C11 118.2(2) . . ?
C3 C4 C5 123.2(2) . . ?
C11 C4 C5 118.6(2) . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 121.4(2) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C12 117.9(2) . . ?
C8 C7 C6 123.1(2) . . ?
C12 C7 C6 119.0(2) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 119.3(2) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
N1 C11 C4 121.6(2) . . ?
N1 C11 C12 118.73(17) . . ?
C4 C11 C12 119.7(2) . . ?
N2 C12 C7 122.1(2) . . ?
N2 C12 C11 118.39(17) . . ?
C7 C12 C11 119.49(19) . . ?
N3 C13 C14 123.23(17) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.11(18) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 119.44(19) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C23 C16 C15 117.72(18) . . ?
C23 C16 C17 119.44(19) . . ?
C15 C16 C17 122.83(19) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 121.4(2) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C20 C19 C24 117.1(2) . . ?
C20 C19 C18 123.5(2) . . ?
C24 C19 C18 119.3(2) . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
N4 C22 C21 123.1(2) . . ?
N4 C22 H22A 118.5 . . ?
C21 C22 H22A 118.5 . . ?
N3 C23 C16 122.07(17) . . ?
N3 C23 C24 118.48(16) . . ?
C16 C23 C24 119.44(16) . . ?
N4 C24 C19 122.55(18) . . ?
N4 C24 C23 118.15(16) . . ?
C19 C24 C23 119.29(18) . . ?
C26 C25 H25A 120.0 . . ?
C26 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
C25 C26 C27 127.0(4) . . ?
C25 C26 H26A 116.5 . . ?
C27 C26 H26A 116.5 . . ?
O2 C27 O1 122.4(2) . . ?
O2 C27 C26 119.8(2) . . ?
O1 C27 C26 117.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.3984(16) . ?
Cd1 N3 2.4077(16) . ?
Cd1 N1 2.4252(16) . ?
Cd1 O1 2.4416(19) . ?
Cd1 O2 2.5078(19) . ?
Cd1 Cl 2.5248(8) . ?
Cd1 N2 2.5619(18) . ?
O1 C27 1.233(3) . ?
O2 C27 1.228(3) . ?
N1 C1 1.332(3) . ?
N1 C11 1.357(3) . ?
N2 C10 1.334(3) . ?
N2 C12 1.359(3) . ?
N3 C13 1.328(2) . ?
N3 C23 1.360(2) . ?
N4 C22 1.329(2) . ?
N4 C24 1.351(2) . ?
C1 C2 1.400(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.360(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.405(4) . ?
C3 H3A 0.9300 . ?
C4 C11 1.419(3) . ?
C4 C5 1.442(4) . ?
C5 C6 1.342(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.440(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.406(4) . ?
C7 C12 1.418(3) . ?
C8 C9 1.356(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.406(3) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.451(3) . ?
C13 C14 1.391(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.367(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.411(3) . ?
C15 H15A 0.9300 . ?
C16 C23 1.406(3) . ?
C16 C17 1.437(3) . ?
C17 C18 1.348(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.430(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.412(3) . ?
C19 C24 1.412(3) . ?
C20 C21 1.355(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.395(3) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.452(3) . ?
C25 C26 1.231(5) . ?
C25 H25A 0.9300 . ?
C25 H25B 0.9300 . ?
C26 C27 1.501(3) . ?
C26 H26A 0.9300 . ?
