Supramolecular architecture of metal-organic frameworks involving dinuclear copper paddle-wheel complexes.
Gomathi, Sundaramoorthy; Muthiah, Packianathan Thomas; Acta crystallographica. Section C, Crystal structure communications 69 (2013) 1498–1502; doi:10.1107/S0108270113031429

data_2311615
_publ_section_title
;
 Supramolecular architecture of metal-organic frameworks involving
 dinuclear copper paddle-wheel complexes.
;
_journal_coeditor_code           OV3037
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Crystal structure communications'
_journal_page_first              1498
_journal_page_last               1502
_journal_paper_doi               10.1107/S0108270113031429
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C7 H5 O3)4 (H2 O)2], 2C3 H7 N O, 2H2 O'
_chemical_formula_moiety         'C28 H24 Cu2 O14, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C34 H42 Cu2 N2 O18'
_chemical_formula_weight         893.80
_chemical_name_systematic
;
Tetrakis(\m~2~-4-hydroxybenzoato-\k^2^<i>O</i>:<i>O</i>')bis[aquacopper(II)]
dimethylformamide disolvate dihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                82.4580(10)
_cell_angle_beta                 66.9510(10)
_cell_angle_gamma                81.9040(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6946(2)
_cell_length_b                   10.4874(2)
_cell_length_c                   10.6819(2)
_cell_measurement_reflns_used    7410
_cell_measurement_temperature    296
_cell_measurement_theta_max      34.2
_cell_measurement_theta_min      2.0
_cell_volume                     985.92(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008)
and POVRay (Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25865
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.21
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         7410
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0595P)^2^+0.1947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                6012
_reflns_number_total             7410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3037sup1.cif
_cod_data_source_block           I
_cod_database_code               2311615