<i>catena</i>-Poly[[[diaquacopper(II)]-bis[μ-1,5-bis(1<i>H</i>-imidazol-1-yl)pentane-κ^2^<i>N</i>^3^:<i>N</i>^3'^]] naphthalene-1,5-disulfonate]
Zhang, Lai-Ping; Wen, Shu-Tang; Fu, Xiao-Ning; Acta Crystallographica Section E 68 (2012) m1505–; doi:10.1107/S1600536812045679

data_2236915
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquacopper(II)]-bis[\m-1,5-bis(1<i>H</i>-imidazol-1-yl)pentane-\k^2^<i>N</i>^3^:<i>N</i>^3'^]]
 naphthalene-1,5-disulfonate]
;
_journal_coeditor_code           HY2599
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1505
_journal_paper_doi               10.1107/S1600536812045679
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C11 H16 N4)2 (H2 O)2] (C10 H6 O6 S2)'
_chemical_formula_moiety         'C22 H32 Cu N8 O2 +, C10 H6 O6 S2 -'
_chemical_formula_sum            'C32 H38 Cu N8 O8 S2'
_chemical_formula_weight         790.37
_chemical_melting_point          ?
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquacopper(II)]-bis[\m-1,5-bis(1<i>H</i>-imidazol-1-
yl)pentane-\k^2^<i>N</i>^3^:<i>N</i>^3'^]] naphthalene-1,5-disulfonate]
;
_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                95.490(5)
_cell_angle_beta                 102.930(5)
_cell_angle_gamma                114.000(5)
_cell_formula_units_Z            1
_cell_length_a                   9.300(5)
_cell_length_b                   9.880(5)
_cell_length_c                   11.020(5)
_cell_measurement_reflns_used    3995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     881.5(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8706
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             411
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.624
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0739
_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^)+(0.0505P)^2^+1.4149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                2218
_reflns_number_total             3995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2599.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               2236915
_cod_database_fobs_code          2236915