<i>catena</i>-Poly[[bis[4-(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthrolin-2-yl)phenol]cadmium(II)]-μ-fumarato]
Shi, Li-Ping; Tiekink, Edward R. T.; Acta Crystallographica Section E 65 (2009) m885–m886; doi:10.1107/S1600536809024246

data_2222789
_publ_section_title
<i>catena</i>-Poly[[bis[4-(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthrolin-2-yl)phenol]cadmium(II)]-\m-fumarato]
_journal_coeditor_code           LH2849
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m885
_journal_page_last               m886
_journal_paper_doi               10.1107/S1600536809024246
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C4 H2 O4) (C19 H12 N4 O)2]'
_chemical_formula_moiety         'C42 H26 Cd N8 O6'
_chemical_formula_sum            'C42 H26 Cd N8 O6'
_chemical_formula_weight         851.11
_chemical_name_systematic
;<i>catena</i>-Poly[[bis[4-(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthrolin-
2-yl)phenol]cadmium(II)]-\m-fumarato]
;
_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                64.756(3)
_cell_angle_beta                 77.1420(10)
_cell_angle_gamma                72.929(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5596(3)
_cell_length_b                   13.5628(7)
_cell_length_c                   15.8934(16)
_cell_measurement_reflns_used    7163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.0
_cell_volume                     1770.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15185
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         4.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.67
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.043
_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^)+(0.0737P)^2^+0.2724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                5600
_reflns_number_total             7170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2849.cif
_cod_data_source_block           I
_cod_database_code               2222789
_cod_database_fobs_code          2222789