Selective guest inclusion of linear C6 hydrocarbons in a Zn(ii) 1D coordination polymer
Caruso, Manfredi; Cametti, Massimo; Rissanen, Kari; Martí-Rujas, Javier; New Journal of Chemistry 45 (2021) 12448–12452; doi:10.1039/D1NJ02175C

data_7060716
_publ_section_title
;
 Selective guest inclusion of linear C6 hydrocarbons in a Zn(ii) 1D
 coordination polymer
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12448
_journal_page_last               12452
_journal_paper_doi               10.1039/D1NJ02175C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C36 H42 I2 N4 Zn'
_chemical_formula_weight         849.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8749(2)
_cell_length_b                   22.8089(2)
_cell_length_c                   10.34000(10)
_cell_measurement_reflns_used    30957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0972094344
_cell_measurement_theta_min      1.03768246314
_cell_volume                     3508.16(7)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            80327
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        29.731
_diffrn_reflns_theta_max         33.662
_diffrn_reflns_theta_min         2.077
_diffrn_source                   'Alba-CELLS, Barcelona, Catalonia, Spain'
_exptl_absorpt_coefficient_mu    3.558
_exptl_absorpt_correction_T_max  0.8454
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.806
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3899
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1671P)^2^+23.0326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2627
_refine_ls_wR_factor_ref         0.2666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3502
_reflns_number_total             3899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02175c2.cif
_cod_data_source_block           1hexane
_cod_depositor_comments          'Adding full bibliography for 7060716.cif.'
_cod_database_code               7060716
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.845
_shelx_res_checksum              8805