A 3D metal-organic network, [Cu2(glutarate)2(4,4′-bipyridine)], that exhibits single-crystal to single-crystal dehydration and rehydrationElectronic supplementary information (ESI) available: experimental details, IR, TGA and XRPD of all compounds. See http://www.rsc.org/suppdata/cc/b3/b301219k/.
Rather, Beth; Zaworotko, Michael J.; Chemical Communications  (2003) 830–; doi:10.1039/b301219k

data_7113564
_publ_section_title
;
 A 3D metal-organic network, [Cu2(glutarate)2(4,4&#x2032;-bipyridine)],
 that exhibits single-crystal to single-crystal dehydration and
 rehydrationElectronic supplementary information (ESI) available:
 experimental details, IR, TGA and XRPD of all compounds. See
 http://www.rsc.org/suppdata/cc/b3/b301219k/.
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              830
_journal_paper_doi               10.1039/b301219k
_journal_year                    2003
_chemical_formula_moiety         '(C20 H20 Cu2 N2 O8)n,3n(H2 O1)'
_chemical_formula_sum            'C20 H26 Cu2 N2 O11'
_chemical_formula_weight         597.51
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.314(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.191(2)
_cell_length_b                   13.1900(13)
_cell_length_c                   8.5212(9)
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.90
_cell_volume                     2343.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7149
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8428
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamondoid
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0422P)^2^+7.3782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2293
_reflns_number_total             2670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301219k.txt
_cod_data_source_block           compound1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7113564