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_2311616
_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 (C8 H7 O3)4 (C3 H7 N O)2]'
_chemical_formula_moiety         'C38 H42 Cu2 N2 O14'
_chemical_formula_sum            'C38 H42 Cu2 N2 O14'
_chemical_formula_weight         877.84
_chemical_name_systematic
Tetrakis(\m-4-methoxybenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(dimethylformamide-\k<i>O</i>)copper(II)]
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.0420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2001(2)
_cell_length_b                   18.1548(4)
_cell_length_c                   9.2514(2)
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      1.7
_cell_volume                     2011.16(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32954
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0481P)^2^+1.0802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2564
_reflns_number_total             3473
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3037sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311616