Photo- and thermochromic and adsorption properties of porous coordination polymers based on bipyridinium carboxylate ligands.
Toma, Oksana; Mercier, Nicolas; Allain, Magali; Kassiba, Abdel Adi; Bellat, Jean-Pierre; Weber, Guy; Bezverkhyy, Igor; Inorganic chemistry 54 (2015) 8923–8930; doi:10.1021/acs.inorgchem.5b00975

data_4346218
_publ_section_title
;
 Photo- and thermochromic and adsorption properties of porous coordination
 polymers based on bipyridinium carboxylate ligands.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8923
_journal_page_last               8930
_journal_paper_doi               10.1021/acs.inorgchem.5b00975
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C124 H106 N8 O54 Zn10'
_chemical_formula_sum            'C124 H106 N8 O54 Zn10'
_chemical_formula_weight         3225.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-04-16T16:12:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                80.250(9)
_cell_angle_beta                 88.094(9)
_cell_angle_gamma                65.252(9)
_cell_formula_units_Z            1
_cell_length_a                   11.478(1)
_cell_length_b                   12.3775(8)
_cell_length_c                   25.794(3)
_cell_measurement_reflns_used    12823
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.08
_cell_volume                     3277.0(6)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36991
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.892
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The unit cell contains water molecules which were not modelled but the 
corresponding scattering contribution were take into account using 
SQUEEZE/PLATON procedure. The unit cell contains 2 main voids of total volume
 of 475 A3 containing about 211 electrons which can correspond to approximately 
 10 water  molecules . The solvent composition was included in the calculation of
 the empirical formula, formula weight, density, linear absorption coefficient
 and  F(000).
;
_refine_diff_density_max         1.573
_refine_diff_density_min         -0.98
_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     879
_refine_ls_number_reflns         13807
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                8523
_reflns_number_total             13807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00975_si_002.cif
_cod_data_source_block           compound_(3')
_cod_original_cell_volume        3277.0(5)
_cod_database_code               4346218