<i>catena</i>-Poly[bis[[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol-κ^2^<i>N</i>^7^,<i>N</i>^8^]cadmium(II)]-di-μ~3~-benzene-1,3-dicarboxylato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>''']
Guang-Bo Che; Chun-Bo Liu; Yun-Cheng Cui; Chuan-Bi Li; Acta Crystallographica Section E 62 (2006) m1362–m1364; doi:10.1107/S1600536806018654

data_2209217
_publ_section_title
<i>catena</i>-Poly[bis[[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol-\k^2^<i>N</i>^7^,<i>N</i>^8^]cadmium(II)]-di-\m~3~-benzene-1,3-dicarboxylato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>''']
_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-
\k^2^N^7^,N^8^]cadmium(II)]-di-\m~3~-benzene-1,3-dicarboxylato-
\k^4^O: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       '\f and \w'
_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/[\s^2^(Fo^2^)+(0.0396P)^2^+2.4711P] where P=(Fo^2^+2Fc^2^)/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>2\s(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