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_4346216
_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         'C39 H39 N3 O17 Zn3'
_chemical_formula_sum            'C39 H39 N3 O17 Zn3'
_chemical_formula_weight         1017.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-15T09:53:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.84(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.497(1)
_cell_length_b                   33.542(3)
_cell_length_c                   12.106(1)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.08
_cell_measurement_theta_min      4.278
_cell_volume                     4165.5(7)
_computing_cell_refinement
'crysalispro, agilent technologies, v1.171.37.31'
_computing_data_collection
'crysalispro, agilent technologies, v1.171.37.31'
_computing_data_reduction
'crysalispro, agilent technologies, v1.171.37.31'
_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      120(2)
_diffrn_detector_area_resol_mean 5.229
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'supernova, dual, cu at zero, atlass2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           cuk\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15727
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         76.08
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        crysalispro, agilent technologies,
        version 1.171.37.31 (release 14-01-2014 crysalis171 .net)
        (compiled jan 14 2014,18:38:05)
        empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The unit cell contains dimethylformamide and water molecules which were not
 modelled but the corresponding scattering contribution were take into account
 using SQUEEZE/PLATON procedure. The unit cell contains 2 voids of total volume
 of 686 A3 containing about 154 electrons which can be attributed, in agreement
 with thermal analysis to approximately 4 dimethylformamide and 4 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         0.988
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+21.3662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                6482
_reflns_number_total             8211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00975_si_002.cif
_cod_data_source_block           compound_(2)
_cod_original_cell_volume        4165.6(7)
_cod_database_code               4346216