Syntheses and Characterizations of Copper(II) Polymeric Complexes Constructed from 1,2,4,5-Benzenetetracarboxylic Acid
Rong Cao; Qian Shi; Daofeng Sun; Maochun Hong; Wenghua Bi; Yingjun Zhao; Inorganic Chemistry 41 (2002) 6161–6168; doi:10.1021/ic0258577

data_4318868
_publ_section_title
;
 Syntheses and Characterizations of Copper(II) Polymeric Complexes
 Constructed from 1,2,4,5-Benzenetetracarboxylic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6161
_journal_page_last               6168
_journal_paper_doi               10.1021/ic0258577
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C5 H4 Cu1.5 O5'
_chemical_formula_weight         239.39
_chemical_name_systematic
; 
 ? 
;
_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                98.85(3)
_cell_angle_beta                 92.06(3)
_cell_angle_gamma                94.27(3)
_cell_formula_units_Z            1
_cell_length_a                   5.0155(10)
_cell_length_b                   5.8109(12)
_cell_length_c                   9.6258(19)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      3.56
_cell_volume                     276.11(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0048
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1112
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    2.895
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             118
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.001(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1112
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          1.387
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.4571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                1110
_reflns_number_total             1112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0258577-2_s2_4.cif
_cod_data_source_block           '[Cu3(btec)(OH)2]n'
_cod_original_formula_sum        'C5 H4 Cu1.50 O5'
_cod_database_code               4318868