Poly[[(μ~2~-di-3-pyridylmethanone-κ^2^<i>N</i>:<i>N</i>')(μ~2~-hexafluorosilicato-κ^2^<i>F</i>:<i>F</i>')copper(II)] dihydrate]
Yang, Yong-Li; Acta Crystallographica Section E 68 (2012) m209–; doi:10.1107/S1600536812002267

data_2233358
_publ_section_title
;
 Poly[[(\m~2~-di-3-pyridylmethanone-\k^2^<i>N</i>:<i>N</i>')(\m~2~-hexafluorosilicato-\k^2^<i>F</i>:<i>F</i>')copper(II)]
 dihydrate]
;
_journal_coeditor_code           AA2040
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m209
_journal_paper_doi               10.1107/S1600536812002267
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (Si F6) (C11 H8 N2 O)2], 2H2 O'
_chemical_formula_moiety         'C22 H16 Cu F6 N4 O2 Si, (H2 O)2'
_chemical_formula_sum            'C22 H20 Cu F6 N4 O4 Si'
_chemical_formula_weight         610.05
_chemical_name_systematic
;
Poly[[(\m~2~-di-3-pyridylmethanone-\k^2^<i>N</i>:<i>N</i>')(\m~2~-
hexafluorosilicato-\k^2^<i>F</i>:<i>F</i>')copper(II)] dihydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.757(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.276(3)
_cell_length_b                   8.0625(11)
_cell_length_c                   15.773(2)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.20
_cell_volume                     2355.2(5)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector'
;
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6195
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.741699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0499P)^2^+3.6410P] P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1822
_reflns_number_total             2082
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233358
_cod_database_fobs_code          2233358