<i>catena</i>-Poly[[[aquacopper(I)]-μ-4,4'-bipyridyl-κ^2^<i>N</i>:<i>N</i>'] hemi(isophthalate) monohydrate]
Yi-Hang Wen; Ye-Yan Qin; Jian Zhang; Zhao-Ji Li; Jian-Kai Cheng; Yao Kang; Yuan-Gen Yao; Acta Crystallographica Section C 60 (2004) m371–m372; doi:10.1107/S0108270104014106

data_2014107
_publ_section_title
;<i>catena</i>-Poly[[[aquacopper(I)]-\m-4,4'-bipyridyl-\k^2^<i>N</i>:<i>N</i>']
 hemi(isophthalate) monohydrate]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m371
_journal_page_last               m372
_journal_paper_doi               10.1107/S0108270104014106
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 (C10 H8 N2)2 (H2 O)2] C8 H4 O4, 2(H2 O)'
_chemical_formula_moiety         'C20 H20 Cu2 N4 O2 2+, C8 H4 O4 2-, 2(H2 O)'
_chemical_formula_sum            'C28 H28 Cu2 N4 O8'
_chemical_formula_weight         675.64
_chemical_name_systematic        ?
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6096(8)
_cell_length_b                   7.2160(2)
_cell_length_c                   17.6529(6)
_cell_measurement_reflns_used    2793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.88
_cell_volume                     2752.70(16)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.047
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7492
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cubic prism'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0586
_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^)+(0.061P)^2^+7.487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.139
_refine_ls_wR_factor_ref         0.164
_reflns_number_gt                1585
_reflns_number_total             2412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1570.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

2019-12-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14 H14 Cu N2 O4'
_cod_original_formula_weight         337.82
_cod_original_formula_moiety         'C10 H10 Cu N2 O +, 0.5C8 H4 O4 2-, H2 O'
_cod_original_formula_iupac     '[Cu (C10 H8 N2) (H2 O)] (C8 H4 O4)0.5, H2 O'
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_Hall     -P2n2ab
_cod_database_code               2014107
_cod_database_fobs_code          2014107