#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/92/2209217.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209217
loop_
_publ_author_name
'Guang-Bo Che'
'Chun-Bo Liu'
'Yun-Cheng Cui'
'Chuan-Bi Li'
_publ_section_title
catena-Poly[bis[[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol-κ²N⁷,N⁸]cadmium(II)]-di-μ₃-benzene-1,3-dicarboxylato-κ⁴O:O':O'',O''']
_journal_coeditor_code           HY2003
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1362
_journal_page_last               m1364
_journal_paper_doi               10.1107/S1600536806018654
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd2 (C8 H4 O4)2 (C19 H12 N4 O)2]'
_chemical_formula_moiety         'C54 H32 Cd2 N8 O10'
_chemical_formula_sum            'C54 H32 Cd2 N8 O10'
_chemical_formula_weight         1177.70
_chemical_name_systematic
;
catena-Poly[bis[[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol-
κ²N⁷,N⁸]cadmium(II)]-di-μ₃-benzene-1,3-dicarboxylato-
κ⁴O:O':O'',O''']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.2740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1504(12)
_cell_length_b                   16.5593(13)
_cell_length_c                   18.9423(15)
_cell_measurement_reflns_used    4256
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      1.89
_cell_volume                     4457.8(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11050
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+2.4711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3658
_reflns_number_total             4256
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209217
_cod_database_fobs_code          2209217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.62573(19) 0.05553(15) 0.83652(15) 0.0297(6) Uani d . 1
C C2 0.67704(19) -0.00042(15) 0.90018(14) 0.0277(6) Uani d . 1
C C3 0.7602(2) -0.03713(17) 0.90143(16) 0.0364(7) Uani d . 1
H H3 0.7830 -0.0279 0.8625 0.044 Uiso calc R 1
C C4 0.8091(2) -0.0874(2) 0.96048(17) 0.0453(8) Uani d . 1
H H4 0.8653 -0.1108 0.9616 0.054 Uiso calc R 1
C C5 0.7745(2) -0.10280(19) 1.01761(16) 0.0396(7) Uani d . 1
H H5 0.8077 -0.1364 1.0573 0.048 Uiso calc R 1
C C6 0.69028(18) -0.06839(16) 1.01604(14) 0.0291(6) Uani d . 1
C C7 0.64161(18) -0.01679(15) 0.95750(15) 0.0281(6) Uani d . 1
H H7 0.5855 0.0067 0.9566 0.034 Uiso calc R 1
C C8 0.65092(19) -0.09066(15) 1.07595(14) 0.0281(6) Uani d . 1
C C9 0.7064(2) 0.25477(17) 0.82985(16) 0.0393(7) Uani d . 1
H H9 0.7281 0.2048 0.8513 0.047 Uiso calc R 1
C C10 0.7417(2) 0.32380(18) 0.87160(17) 0.0445(8) Uani d . 1
H H10 0.7854 0.3196 0.9201 0.053 Uiso calc R 1
C C11 0.7119(2) 0.39789(17) 0.84096(16) 0.0382(7) Uani d . 1
H H11 0.7354 0.4447 0.8682 0.046 Uiso calc R 1
C C12 0.64514(18) 0.40270(15) 0.76779(14) 0.0275(6) Uani d . 1
C C13 0.60779(18) 0.47501(15) 0.72908(15) 0.0279(6) Uani d . 1
C C14 0.53903(19) 0.47674(15) 0.65818(15) 0.0298(6) Uani d . 1
C C15 0.50392(18) 0.40373(15) 0.61894(15) 0.0288(6) Uani d . 1
C C16 0.4353(2) 0.40031(17) 0.54623(16) 0.0385(7) Uani d . 1
H H16 0.4090 0.4475 0.5211 0.046 Uiso calc R 1
C C17 0.4079(2) 0.32692(19) 0.51310(17) 0.0464(8) Uani d . 1
H H17 0.3628 0.3236 0.4652 0.056 Uiso calc R 1
C C18 0.4483(2) 0.25706(18) 0.55187(16) 0.0426(7) Uani d . 1
H H18 0.4289 0.2073 0.5289 0.051 Uiso calc R 1
C C19 0.54081(18) 0.33052(15) 0.65412(15) 0.0267(6) Uani d . 1
C C20 0.61180(18) 0.32945(15) 0.72961(15) 0.0275(6) Uani d . 1
C C21 0.57072(19) 0.59927(16) 0.69001(15) 0.0300(6) Uani d . 1
C C22 0.57044(19) 0.68879(16) 0.68957(15) 0.0331(6) Uani d . 1
C C23 0.6223(2) 0.73441(17) 0.75144(16) 0.0379(7) Uani d . 1
H H23 0.6583 0.7087 0.7957 0.046 Uiso calc R 1
C C24 0.6209(2) 0.81790(18) 0.74783(17) 0.0434(8) Uani d . 1
H H24 0.6553 0.8481 0.7897 0.052 Uiso calc R 1
C C25 0.5684(2) 0.85625(17) 0.68195(18) 0.0472(8) Uani d . 1
C C26 0.5154(2) 0.81163(18) 0.61988(18) 0.0480(8) Uani d . 1
H H26 0.4797 0.8374 0.5756 0.058 Uiso calc R 1
C C27 0.5163(2) 0.72843(17) 0.62455(17) 0.0416(7) Uani d . 1
H H27 0.4798 0.6984 0.5833 0.050 Uiso calc R 1
N N1 0.51325(16) 0.25848(13) 0.62015(12) 0.0330(5) Uani d . 1
N N2 0.64291(16) 0.25659(13) 0.76073(12) 0.0310(5) Uani d . 1
N N3 0.51608(16) 0.55515(13) 0.63400(13) 0.0334(5) Uani d . 1
N N4 0.62673(16) 0.55486(12) 0.74899(12) 0.0310(5) Uani d . 1
H H4A 0.6661 0.5730 0.7905 0.037 Uiso calc R 1
O O1 0.64743(15) 0.05150(11) 0.77757(11) 0.0387(5) Uani d . 1
O O2 0.56837(14) 0.10436(12) 0.84504(11) 0.0408(5) Uani d . 1
O O3 0.70764(13) -0.11259(12) 1.14008(10) 0.0370(5) Uani d . 1
O O4 0.56445(14) -0.08978(12) 1.06170(11) 0.0399(5) Uani d . 1
O O5 0.5652(2) 0.93790(13) 0.67442(14) 0.0774(9) Uani d . 1
H H5A 0.5984 0.9587 0.7140 0.116 Uiso calc R 1
Cd Cd1 0.583735(13) 0.141593(11) 0.684764(10) 0.02822(8) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O1 . . 123.8(2) ?
O2 C1 C2 . . 119.2(2) ?
O1 C1 C2 . . 116.9(2) ?
C3 C2 C7 . . 119.5(2) ?
C3 C2 C1 . . 119.7(2) ?
C7 C2 C1 . . 120.8(2) ?
C4 C3 C2 . . 120.3(3) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C5 C4 C3 . . 120.1(3) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.2(3) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C5 C6 C7 . . 119.9(2) ?
C5 C6 C8 . . 119.1(2) ?
C7 C6 C8 . . 120.9(2) ?
C6 C7 C2 . . 119.9(2) ?
C6 C7 H7 . . 120.0 ?
C2 C7 H7 . . 120.0 ?
O4 C8 O3 . . 121.5(2) ?
O4 C8 C6 . . 119.9(2) ?
O3 C8 C6 . . 118.6(2) ?
O4 C8 Cd1 . 6_556 61.75(14) ?
O3 C8 Cd1 . 6_556 59.78(14) ?
C6 C8 Cd1 . 6_556 176.10(18) ?
N2 C9 C10 . . 123.2(3) ?
N2 C9 H9 . . 118.4 ?
C10 C9 H9 . . 118.4 ?
C11 C10 C9 . . 119.5(3) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C10 C11 C12 . . 119.3(3) ?
C10 C11 H11 . . 120.4 ?
C12 C11 H11 . . 120.4 ?
C11 C12 C20 . . 117.6(2) ?
C11 C12 C13 . . 125.5(2) ?
C20 C12 C13 . . 117.0(2) ?
N4 C13 C14 . . 105.1(2) ?
N4 C13 C12 . . 131.5(2) ?
C14 C13 C12 . . 123.4(2) ?
N3 C14 C13 . . 111.1(2) ?
N3 C14 C15 . . 128.3(2) ?
C13 C14 C15 . . 120.6(2) ?
C19 C15 C16 . . 117.8(2) ?
C19 C15 C14 . . 118.1(2) ?
C16 C15 C14 . . 124.1(2) ?
C17 C16 C15 . . 119.3(3) ?
C17 C16 H16 . . 120.4 ?
C15 C16 H16 . . 120.4 ?
C16 C17 C18 . . 119.3(3) ?
C16 C17 H17 . . 120.4 ?
C18 C17 H17 . . 120.4 ?
N1 C18 C17 . . 122.8(3) ?
N1 C18 H18 . . 118.6 ?
C17 C18 H18 . . 118.6 ?
N1 C19 C15 . . 122.0(2) ?
N1 C19 C20 . . 117.1(2) ?
C15 C19 C20 . . 120.8(2) ?
N2 C20 C12 . . 122.2(2) ?
N2 C20 C19 . . 117.6(2) ?
C12 C20 C19 . . 120.1(2) ?
N3 C21 N4 . . 113.6(2) ?
N3 C21 C22 . . 123.4(2) ?
N4 C21 C22 . . 123.0(2) ?
C27 C22 C23 . . 118.7(3) ?
C27 C22 C21 . . 118.6(2) ?
C23 C22 C21 . . 122.7(2) ?
C24 C23 C22 . . 120.5(3) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C25 C24 C23 . . 119.9(3) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
O5 C25 C24 . . 122.7(3) ?
O5 C25 C26 . . 116.9(3) ?
C24 C25 C26 . . 120.3(3) ?
C27 C26 C25 . . 119.2(3) ?
C27 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C26 C27 C22 . . 121.3(3) ?
C26 C27 H27 . . 119.4 ?
C22 C27 H27 . . 119.4 ?
C18 N1 C19 . . 118.8(2) ?
C18 N1 Cd1 . . 123.03(19) ?
C19 N1 Cd1 . . 118.13(17) ?
C9 N2 C20 . . 118.2(2) ?
C9 N2 Cd1 . . 124.94(18) ?
C20 N2 Cd1 . . 116.79(17) ?
C21 N3 C14 . . 103.8(2) ?
C21 N4 C13 . . 106.4(2) ?
C21 N4 H4A . . 126.8 ?
C13 N4 H4A . . 126.8 ?
C1 O1 Cd1 . . 118.68(17) ?
C1 O2 Cd1 . 2_656 147.87(19) ?
C8 O3 Cd1 . 6_556 92.43(16) ?
C8 O4 Cd1 . 6_556 91.17(16) ?
C25 O5 H5A . . 109.5 ?
O1 Cd1 O2 . 2_656 97.95(8) y
O1 Cd1 N1 . . 161.88(7) y
O2 Cd1 N1 2_656 . 81.61(8) y
O1 Cd1 O3 . 6 88.06(7) y
O2 Cd1 O3 2_656 6 136.35(7) y
N1 Cd1 O3 . 6 104.84(7) y
O1 Cd1 N2 . . 95.09(7) y
O2 Cd1 N2 2_656 . 120.65(7) y
N1 Cd1 N2 . . 70.17(8) y
O3 Cd1 N2 6 . 101.59(7) y
O1 Cd1 O4 . 6 113.30(7) y
O2 Cd1 O4 2_656 6 83.66(7) y
N1 Cd1 O4 . 6 84.72(7) y
O3 Cd1 O4 6 6 54.86(6) y
N2 Cd1 O4 . 6 140.29(7) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.238(3) ?
C1 O1 . 1.270(3) ?
C1 C2 . 1.506(4) ?
C2 C3 . 1.391(4) ?
C2 C7 . 1.394(4) ?
C3 C4 . 1.385(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.388(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.392(4) ?
C6 C8 . 1.499(4) ?
C7 H7 . 0.9300 ?
C8 O4 . 1.243(3) ?
C8 O3 . 1.274(3) ?
C9 N2 . 1.329(3) ?
C9 C10 . 1.388(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.366(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.407(4) ?
C11 H11 . 0.9300 ?
C12 C20 . 1.413(4) ?
C12 C13 . 1.416(4) ?
C13 N4 . 1.378(3) ?
C13 C14 . 1.386(4) ?
C14 N3 . 1.381(3) ?
C14 C15 . 1.422(4) ?
C15 C19 . 1.403(4) ?
C15 C16 . 1.410(4) ?
C16 C17 . 1.365(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.393(4) ?
C17 H17 . 0.9300 ?
C18 N1 . 1.327(3) ?
C18 H18 . 0.9300 ?
C19 N1 . 1.351(3) ?
C19 C20 . 1.462(4) ?
C20 N2 . 1.354(3) ?
C21 N3 . 1.318(3) ?
C21 N4 . 1.361(3) ?
C21 C22 . 1.482(4) ?
C22 C27 . 1.386(4) ?
C22 C23 . 1.387(4) ?
C23 C24 . 1.384(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.381(4) ?
C24 H24 . 0.9300 ?
C25 O5 . 1.359(3) ?
C25 C26 . 1.385(4) ?
C26 C27 . 1.380(4) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
N1 Cd1 . 2.341(2) y
N2 Cd1 . 2.368(2) y
N4 H4A . 0.8600 ?
O1 Cd1 . 2.2520(18) y
O2 Cd1 2_656 2.2600(19) y
O3 Cd1 6_556 2.3605(19) y
O4 Cd1 6_556 2.4049(19) y
O5 H5A . 0.8200 ?
Cd1 O2 2_656 2.2600(19) ?
Cd1 O3 6 2.3605(19) ?
Cd1 O4 6 2.4049(19) ?
