<i>catena</i>-Poly[[[tetrakis(4-methylpyridine-κ<i>N</i>)copper(II)]-μ-sulfato-κ^2^<i>O</i>:<i>O</i>'] 4.393-hydrate]
Alam, Naveed; Shahid, Muhammad; Mazhar, Muhammad; Al-Jassabi, Saad; Zeller, Matthias; Hunter, Allen D.; Acta Crystallographica Section E 67 (2011) m375–m376; doi:10.1107/S1600536811006325

data_2229540
_publ_section_title
;
 <i>catena</i>-Poly[[[tetrakis(4-methylpyridine-\k<i>N</i>)copper(II)]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']
 4.393-hydrate]
;
_journal_coeditor_code           WM2458
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m375
_journal_page_last               m376
_journal_paper_doi               10.1107/S1600536811006325
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (S O4) (C6 H7 N)4], 4.393H2 O'
_chemical_formula_moiety         'C24 H28 Cu N4 O4 S, 4.393(H2 O)'
_chemical_formula_sum            'C24 H36.786 Cu N4 O8.393 S'
_chemical_formula_weight         611.27
_chemical_melting_point          373
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetrakis(4-methylpyridine-\k<i>N</i>)copper(II)]-
\m-sulfato-\k^2^<i>O</i>:<i>O</i>'] 4.392-hydrate]
;
_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                78.672(3)
_cell_angle_beta                 87.609(3)
_cell_angle_gamma                67.571(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4688(12)
_cell_length_b                   11.6327(14)
_cell_length_c                   12.8300(15)
_cell_measurement_reflns_used    4676
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4282
_cell_measurement_theta_min      2.2506
_cell_volume                     1415.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        '<i>CELL NOW</i> (Bruker, 2009) and SAINT'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16814
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0573P)^2^+1.4896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                6170
_reflns_number_total             6963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2458.cif
_cod_data_source_block           I
_cod_database_code               2229540
_cod_database_fobs_code          2229540