A novel class of interpenetrated 3-D network of a dimeric cupric-tetracarboxylate unit
Dalai, Sudipta; Mukherjee, Partha Sarathi; Zangrando, Ennio; Lloret, Francesc; Chaudhuri, Nirmalendu Ray; Journal of the Chemical Society, Dalton Transactions  (2002) 822–; doi:10.1039/b110015g

data_7702759
_publ_section_title
;
 A novel class of interpenetrated 3-D network of a dimeric
 cupric-tetracarboxylate unit
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              822
_journal_paper_doi               10.1039/b110015g
_journal_year                    2002
_chemical_formula_moiety
'?  (Cu2 4+) 2(C4 H2 O4 2-) (C10 H8 N2) 0.5(H2 O)'
_chemical_formula_sum            'C18 H13 Cu2 N2 O8.5'
_chemical_formula_weight         520.38
_chemical_name_systematic
;
bis-(fumarate-copper(II))-(4,4'-bipyridine) hemihydrated
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 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                 104.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.063(4)
_cell_length_b                   11.596(3)
_cell_length_c                   14.022(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2052.0(10)
_computing_cell_refinement       'MOSFLM (J. Appl. Cryst., 1993, 21, 67)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'MOSFLM (J. Appl. Cryst., 1993, 21, 67)'
_computing_molecular_graphics    'Ortep3/Windows (Farrugia,1997)'
_computing_publication_material  'WinGX 1.63 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4406
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.8360
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2809
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0555P)^2^+3.0855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                2149
_reflns_number_total             2809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110015g.txt
_cod_data_source_block           ind160
_cod_original_cell_volume        2052.1(10)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C18 H13 Cu2 N2 O8.50'
_cod_database_code               7702759