Recurrent H-bond graph motifs between metal tris-ethylenediamine cations and uncoordinated oxalate anions: Fitting a three pin plug into a two pin socket
Keene, Tony D.; Hursthouse, Michael B.; Price, Daniel J.; CrystEngComm 14 (2012) 116–; doi:10.1039/c1ce05837a

data_7207028
_publ_section_title
;
 Recurrent H-bond graph motifs between metal tris-ethylenediamine cations
 and uncoordinated oxalate anions: Fitting a three pin plug into a two pin
 socket
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              116
_journal_paper_doi               10.1039/c1ce05837a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C4 H20 Cu N4 O2, C2 O4'
_chemical_formula_sum            'C6 H20 Cu N4 O6'
_chemical_formula_weight         307.80
_chemical_melting_point          ?
_chemical_name_common
'Trans-diaqua-bis(ethylenediamine-N, N')-copper(ii) oxalate'
_chemical_name_systematic
;
Trans-diaqua-bis(ethylenediamine-N, N')-copper(II) oxalate
;
_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                90.268(4)
_cell_angle_beta                 107.581(4)
_cell_angle_gamma                108.201(3)
_cell_formula_units_Z            1
_cell_length_a                   6.4347(6)
_cell_length_b                   6.9170(7)
_cell_length_c                   7.7596(6)
_cell_measurement_reflns_used    2037
_cell_measurement_temperature    167(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     310.89(5)
_computing_cell_refinement
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_structure_refinement
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
1999, 32, 837-838
;
_computing_structure_solution
;SIR 92 (Altomore, Cascarno, Giacovazzo and Gualardi, 1993) in WINGX
(L.J. Farrugia, J. Appl. Cryst., 1999, 32, 837-838
;
_diffrn_ambient_temperature      167(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius Kappa CCD Area Detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3144
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.80041
_exptl_absorpt_correction_T_min  0.49073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             161
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+0.4051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1318
_reflns_number_total             1407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05837a.txt
_cod_data_source_block           en1_x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7207028