Rerefinement of poly[[[μ-2,3-di-4-pyridylbutane-2,3-diol-κ^2^<i>N</i>:<i>N</i>']-μ-iodido-copper(I)] dimethyl sulfoxide solvate] as an anhydrous honeycomb structure
Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2003–m2003; doi:10.1107/S1600536807030607

data_2214403
_publ_section_title
;Rerefinement of
 poly[[[\m-2,3-di-4-pyridylbutane-2,3-diol-\k^2^<i>N</i>:<i>N</i>']-\m-iodido-copper(I)]
 dimethyl sulfoxide solvate] as an anhydrous honeycomb structure
;
_journal_coeditor_code           TK2166
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2003
_journal_page_last               m2003
_journal_paper_doi               10.1107/S1600536807030607
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu I (C14 H16 N2 O2)] , C2 H6 O S'
_chemical_formula_moiety         'C14 H16 Cu I N2 O2 , C2 H6 S O'
_chemical_formula_sum            'C16 H22 Cu I N2 O3 S'
_chemical_formula_weight         512.86
_chemical_name_systematic
;
poly[[[\m-2,3-di-4-pyridylbutane-2,3-diol-\k^2^<i>N</i>:<i>N</i>']-\m-\
iodido-copper(I)] dimethyl sulfoxide solvate]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 91.4240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1220(10)
_cell_length_b                   18.4990(10)
_cell_length_c                   7.2538(4)
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.6
_cell_volume                     2565.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'X-SEED (Barbour, 2001) and OLEX (Dolomanov <i>et al.</i>, 2003)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       '\f and \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  0.014
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7562
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.27
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.046
_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^)+(0.1259P)^2^+4.989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.173
_refine_ls_wR_factor_ref         0.184
_reflns_number_gt                2601
_reflns_number_total             3012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        2565.1(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2214403
_cod_database_fobs_code          2214403