A new class of thermo- and solvatochromic metal-organic frameworks based on 4-(pyridin-4-yl)benzoic acid.
Mehlana, Gift; Bourne, Susan A.; Ramon, Gaëlle; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4224–4231; doi:10.1039/c2dt12016j

data_7018478
_publ_section_title
;
 A new class of thermo- and solvatochromic metal-organic frameworks based
 on 4-(pyridin-4-yl)benzoic acid.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4224
_journal_page_last               4231
_journal_paper_doi               10.1039/c2dt12016j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C108.8 H98.7 N11.6 Ni4 O22.35'
_chemical_formula_weight         2161.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.8199(19)
_cell_length_b                   31.8199(19)
_cell_length_c                   25.1149(15)
_cell_measurement_reflns_used    31528
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.64
_cell_volume                     25429(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  diffractometer
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            90225
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8988
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.067
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1268
_refine_ls_number_reflns         31528
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.1397
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1848P)^2^+492.4306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3935
_refine_ls_wR_factor_ref         0.4313
_reflns_number_gt                17450
_reflns_number_total             31528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12016j.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      I4
_cod_original_formula_sum        'C108.80 H98.70 N11.60 Ni4 O22.35'
_cod_database_code               7018478