Octaammonium diaquahexa-μ~2~-oxalato-dioxalatotetracopper(II) tetrahydrate
Kadir, Karim; Mohammad Ahmed, Trifa; Noreús, Dag; Eriksson, Lars; Acta Crystallographica Section E 62 (2006) m1139–m1141; doi:10.1107/S1600536806014164

data_2209031
_publ_section_title
;
 Octaammonium diaquahexa-\m~2~-oxalato-dioxalatotetracopper(II)
 tetrahydrate
;
_journal_coeditor_code           WM2009
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1139
_journal_page_last               m1141
_journal_paper_doi               10.1107/S1600536806014164
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(N H4)4 [Cu (C2 O4)2] [Cu (C2 O4)2 (H2 O)], 2H2 O'
_chemical_formula_moiety
'4H4 H1 + , C4 Cu O8 2- , C4 H2 Cu O9 2- , 2H2 O'
_chemical_formula_sum            'C8 H22 Cu2 N4 O19'
_chemical_formula_weight         605.38
_chemical_name_systematic
;
Octaammonium diaquahexa-\m~2~-oxalato-dioxalatotetracopper(II) tetrahydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.0
_cell_angle_beta                 106.235(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.1364(6)
_cell_length_b                   11.2806(6)
_cell_length_c                   17.1470(12)
_cell_measurement_reflns_used    44987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.4
_cell_measurement_theta_min      1.0
_cell_volume                     2068.2(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PLATON (Spek, 2003) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Oxford Xcalibur-3 \k-diffractometer with Sapphire-III CCD detector'
_diffrn_measurement_method       '\w scans at different \f'
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37577
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            light_blue
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0199P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                2994
_reflns_number_total             6003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2009.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

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

2017-06-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     '8H4 H1 + , C16 H4 Cu4 O34 8- , 4H2 O'
_cod_original_formula_iupac      '(N H4)8 [Cu4 (C2 O4)8 (H2 O)2] , 4H2 O'
_cod_original_formula_sum        'C16 H44 Cu4 N8 O38'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1210.76
_cod_database_code               2209031