Four coordination polymers based on 5- tert -butyl isophthalic acid and rigid bis(imidazol-1yl)benzene linkers: Synthesis, luminescence detection of acetone and optical properties
Arıcı, Mürsel; Zafer Yeşilel, Okan; Büyükgüngör, Orhan; Journal of Solid State Chemistry 249 (2017) 141–148; doi:10.1016/j.jssc.2017.02.028

data_1560544
_publ_section_title
;
 Four coordination polymers based on 5- tert -butyl isophthalic acid and
 rigid bis(imidazol-1yl)benzene linkers: Synthesis, luminescence detection
 of acetone and optical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              141
_journal_page_last               148
_journal_paper_doi               10.1016/j.jssc.2017.02.028
_journal_volume                  249
_journal_year                    2017
_chemical_formula_moiety         'C45 H45 N6 O8 Zn2'
_chemical_formula_sum            'C45 H45 N6 O8 Zn2'
_chemical_formula_weight         928.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                108.644(2)
_cell_angle_beta                 92.555(2)
_cell_angle_gamma                100.285(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8556(2)
_cell_length_b                   13.2219(3)
_cell_length_c                   17.8213(5)
_cell_measurement_reflns_used    58874
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      1.66
_cell_volume                     2152.16(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.660
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8928
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.7047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7673
_reflns_number_total             8928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc4.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2152.16(9)
_cod_database_code               1560544