Diaquatetrakis(pyridine-2,6-dicarboxylato-κ^2^<i>O</i>^2^,<i>O</i>^6^)tetrakis(μ-pyridine-3,5-dicarboxylic acid-κ^2^<i>N</i>:<i>O</i>)tetracopper(II): a copper complex with tetrameric molecular units
Chaigneau, Julienne; Marrot, Jerome; Riou, Didier; Acta Crystallographica Section C 60 (2004) m101–m103; doi:10.1107/S0108270104001027

data_2013898
_publ_section_title
;Diaquatetrakis(pyridine-2,6-dicarboxylato-\k^2^<i>O</i>^2^,<i>O</i>^6^)tetrakis(\m-pyridine-3,5-dicarboxylic
 acid-\k^2^<i>N</i>:<i>O</i>)tetracopper(II): a copper complex with tetrameric
 molecular units
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m101
_journal_page_last               m103
_journal_paper_doi               10.1107/S0108270104001027
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu4 (C7 H3 N O4)4 (C7 H5 N O4)4 (H2 O)2]'
_chemical_formula_moiety         'C56 H36 Cu4 N8 O34'
_chemical_formula_sum            'C56 H36 Cu4 N8 O34'
_chemical_formula_weight         1619.09
_chemical_name_common
;Diaquatetrakis(pyridine-2,6-dicarboxylato-\k^2^O^2^,O^6^)tetrakis(\m-pyridine-
3,5-dicarboxylic
 acid-\k^2^N:O)tetracopper(II)
;
_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                96.4800(10)
_cell_angle_beta                 94.9710(10)
_cell_angle_gamma                95.2290(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1350(2)
_cell_length_b                   11.86140(10)
_cell_length_c                   17.0675(3)
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.21
_cell_volume                     1422.36(5)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1996)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker SMART 1K CCD
;
_diffrn_measurement_method       '\f and \w 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8996
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.7847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.998
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0645P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                3728
_reflns_number_total             6126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1072.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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               2013898
_cod_database_fobs_code          2013898