<i>catena</i>-Poly[[aqua(diformato-κ<i>O</i>)copper(II)]-μ-1,4-diazabicyclo[2.2.2]octane-κ^2^<i>N</i>:<i>N</i>']
Sieroń, Lesław; Acta Crystallographica Section E 59 (2003) m803–m805; doi:10.1107/S1600536803017434

data_2202697
_publ_section_title
<i>catena</i>-Poly[[aqua(diformato-\k<i>O</i>)copper(II)]-\m-1,4-diazabicyclo[2.2.2]octane-\k^2^<i>N</i>:<i>N</i>']
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m803
_journal_page_last               m805
_journal_paper_doi               10.1107/S1600536803017434
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (C H O2)2 (C6 H12 N2) (H2 O)]'
_chemical_formula_moiety         'C8 H16 Cu N2 O5'
_chemical_formula_sum            'C8 H16 Cu N2 O5'
_chemical_formula_weight         283.77
_chemical_name_systematic
;
catena-Poly[[aqua(diformato-\kO)copper(II)]-\m-1,4-diazabicyclo[2.2.2]octane-
\k^2^N:N']
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8084(13)
_cell_length_b                   12.071(2)
_cell_length_c                   6.4224(15)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      5
_cell_volume                     527.82(18)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1993)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FK60-10 Siemens Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            719
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     66
_refine_ls_number_reflns         719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0345P)^2^+0.21P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                710
_reflns_number_total             719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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_cell_volume        527.80(19)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               2202697
_cod_database_fobs_code          2202697