Poly[[[pyrazino[2,3-<i>f</i>][1,10]phenanthroline]copper(II)]-μ~4~-fumarato-μ~2~-fumarato]
Guang-Bo Che; Chun-Bo Liu; Zhan-Lin Xu; Acta Crystallographica Section E 62 (2006) m1948–m1949; doi:10.1107/S1600536806028376

data_2209960
_publ_section_title
Poly[[[pyrazino[2,3-<i>f</i>][1,10]phenanthroline]copper(II)]-\m~4~-fumarato-\m~2~-fumarato]
_journal_coeditor_code           NG2047
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1948
_journal_page_last               m1949
_journal_paper_doi               10.1107/S1600536806028376
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C4 H2 O4) (C14 H8 N4)]'
_chemical_formula_moiety         'C18 H10 Cu N4 O4'
_chemical_formula_sum            'C18 H10 Cu N4 O4'
_chemical_formula_weight         409.84
_chemical_name_systematic
;
Poly[[pyrazino[2,3-f][1,10]phenanthroline]copper(II)]-
\m~4~-fumarato-\m~2~-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                105.15(3)
_cell_angle_beta                 98.85(3)
_cell_angle_gamma                94.75(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8545(14)
_cell_length_b                   8.2037(16)
_cell_length_c                   14.324(3)
_cell_measurement_reflns_used    6240
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     761.8(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7526
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0360
_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/[\s^2^(Fo^2^)+(0.0299P)^2^+0.4174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                2886
_reflns_number_total             3467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2047.cif
_cod_data_source_block           I
_cod_database_code               2209960
_cod_database_fobs_code          2209960