Channels with ordered water and bipyridine molecules in the porous coordination polymer {[Cu(SiF~6~)(C~10~H~8~N~2~)~2~]·2C~10~N~2~H~8~·5H~2~O}~<i>n~</i>
Aubert, Emmanuel; Doudouh, Abdelatif; Peluso, Paola; Mamane, Victor; Acta Crystallographica Section E 72 (2016) 1654–1658; doi:10.1107/S2056989016016686

data_2241903
_publ_section_title
;
 Channels with ordered water and bipyridine molecules in the porous
 coordination polymer
 {[Cu(SiF~6~)(C~10~H~8~N~2~)~2~]&#x00B7;2C~10~N~2~H~8~&#x00B7;5H~2~O}~<i>n~</i>
;
_journal_coeditor_code           VN2118
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1654
_journal_page_last               1658
_journal_paper_doi               10.1107/S2056989016016686
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu (Si F6) (C10 H8 N2)2], 2C10 H8 N2 , 5H2 O'
_chemical_formula_moiety         'C20 H16 Cu F6 N4 Si, 2(C10 H8 N2), 5(H2 O)'
_chemical_formula_sum            'C40 H42 Cu F6 N8 O5 Si'
_chemical_formula_weight         920.44
_chemical_name_systematic
;Poly[[bis(\m~2~-4,4'-bipyridine)(\m~2~-hexafluoridosilicato)copper(II)]
4,4'-bipyridine disolvate pentahydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.6540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3875(2)
_cell_length_b                   16.6136(2)
_cell_length_c                   14.7959(2)
_cell_measurement_reflns_used    32121
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      76.4770
_cell_measurement_theta_min      3.7320
_cell_volume                     4028.00(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            68271
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.238
_diffrn_reflns_theta_min         3.789
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku Oxford Diffraction, 2015)];
analytical numeric absorption
correction using a multi-faceted crystal model based on expressions derived by
Clark & Reid (1995)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       prism
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         8435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+2.6502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                7846
_reflns_number_total             8435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2118sup1.cif
_cod_data_source_block           I
_cod_database_code               2241903
_shelx_hkl_checksum              48760
_shelx_res_checksum              40466
_cod_database_fobs_code 2241903