<i>catena</i>-Poly[[[aquadipyridinecopper(II)]-μ-1,3-phenylenedioxydiacetato-κ^2^<i>O</i>:<i>O</i>'] dihydrate]
Gao, Shan; Liu, Ji-Wei; Huo, Li-Hua; Zhao, Hui; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m1475–m1477; doi:10.1107/S1600536804023037

data_2204385
_publ_section_title
;<i>catena</i>-Poly[[[aquadipyridinecopper(II)]-\m-1,3-phenylenedioxydiacetato-\k^2^<i>O</i>:<i>O</i>']
 dihydrate]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1475
_journal_page_last               m1477
_journal_paper_doi               10.1107/S1600536804023037
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu2 (C10 H8 O6)2 (C5 H5 N)4 (H2 O)2], 4H2 O'
_chemical_formula_moiety         '4C5 H5 N, 2C10 H8 O6, 2H2 O, 2Cu, 4H2 O'
_chemical_formula_sum            'C40 H48 Cu2 N4 O18'
_chemical_formula_weight         999.90
_chemical_name_systematic
;catena-poly[[[aquabis(pyridine-\kN)copper(II)]-\m-1,3-phenylenedioxydiacetato-
\k^2^-O:O']
 dihydrate]--catena-poly[[[bis(pyridine-\kN)copper(II)]-
\m-1,3-phenylenedioxydiacetato-\k^2^-O:O']
 trihydrate] (1.5/0.5)
;
_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                104.40(2)
_cell_angle_beta                 100.20(2)
_cell_angle_gamma                92.47(2)
_cell_formula_units_Z            2
_cell_length_a                   9.046(2)
_cell_length_b                   14.626(3)
_cell_length_c                   17.588(4)
_cell_measurement_reflns_used    20300
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     2209.0(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure  (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21663
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         10073
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0583
_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^)+(0.066P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                6123
_reflns_number_total             10073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6006.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-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        2209.1(8)
_cod_database_code               2204385
_cod_database_fobs_code          2204385