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_7207029
_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         'C6 H24 Cu N6, C2 O4'
_chemical_formula_sum            'C8 H24 Cu N6 O4'
_chemical_formula_weight         331.87
_chemical_melting_point          ?
_chemical_name_common            'tris(ethylenediamine-N,N')-copper(ii) oxalate'
_chemical_name_systematic
;
tris(ethylenediamine-N,N')-copper(II) oxalate
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.718(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8795(9)
_cell_length_b                   9.6336(9)
_cell_length_c                   14.4612(15)
_cell_measurement_reflns_used    18008
_cell_measurement_temperature    167(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1375.7(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1087
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12548
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.93216
_exptl_absorpt_correction_T_min  0.84768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0555P)^2^+1.1952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                2020
_reflns_number_total             3153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05837a.txt
_cod_data_source_block           en2_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
'Monoclinic' changed to 'monoclinic' 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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7207029