<i>catena</i>-Poly[[[pyridinecopper(II)]-(μ-2-oxidonaphthalene-1-carbaldehyde picolinoylhydrazonato)-[pyridinecopper(II)]-μ-sulfato] diethyl ether hemisolvate]
Wang, Quanchang; Li, Dacheng; Wang, Daqi; Acta Crystallographica Section E 65 (2009) m520–; doi:10.1107/S1600536809012653

data_2221653
_publ_section_title
;<i>catena</i>-Poly[[[pyridinecopper(II)]-(\m-2-oxidonaphthalene-1-carbaldehyde
 picolinoylhydrazonato)-[pyridinecopper(II)]-\m-sulfato] diethyl ether
 hemisolvate]
;
_journal_coeditor_code           EZ2166
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m520
_journal_paper_doi               10.1107/S1600536809012653
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu2 (C17 H11 N3 O) (S O4) (C5 H5 N)2], 0.5C4 H10 O'
_chemical_formula_moiety         'C27 H21 Cu2 N5 O6 S1, 0.5(C4 H10 O)'
_chemical_formula_sum            'C58 H52 Cu4 N10 O13 S2'
_chemical_formula_weight         707.69
_chemical_name_systematic
;<i>catena</i>-Poly[[[pyridinecopper(II)]-(\m-2-oxidonaphthalene-1-carbaldehyde
picolinoylhydrazonato)-[pyridinecopper(II)]-\m-sulfonato]
 diethyl ether
hemisolvate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 108.404(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.484(2)
_cell_length_b                   14.0374(15)
_cell_length_c                   16.8083(17)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.279
_cell_measurement_theta_min      2.255
_cell_volume                     5929.2(10)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14633
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.7886
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0520P)^2^+19.1978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                3268
_reflns_number_total             5215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ez2166.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221653
_cod_database_fobs_code          2221653