Environmental control in the assembly of metallomacrocycles and one-dimensional polymers with 4,2′:6′:4′′-terpyridine linkers and zinc(ii) nodes
Constable, Edwin C.; Housecroft, Catherine E.; Prescimone, Alessandro; Vujovic, Srboljub; Zampese, Jennifer A.; CrystEngComm 16 (2014) 8691–; doi:10.1039/C4CE00783B

data_7217725
_publ_section_title
;
 Environmental control in the assembly of metallomacrocycles and
 one-dimensional polymers with
 4,2&#x2032;:6&#x2032;:4&#x2032;&#x2032;-terpyridine linkers and zinc(ii)
 nodes
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8691
_journal_paper_doi               10.1039/C4CE00783B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C108 H56 Cl8 N12 Zn4, 5(C H4 O), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C125 H84 Cl12 F20 N12 O5 Zn4'
_chemical_formula_weight         2901.04
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.6145(15)
_cell_length_b                   23.6145(15)
_cell_length_c                   16.4568(10)
_cell_measurement_reflns_used    3326
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      40.98
_cell_measurement_theta_min      3.27
_cell_volume                     9177.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2237
_diffrn_reflns_av_unetI/netI     0.1946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            75018
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.860
_diffrn_reflns_theta_min         2.646
_exptl_absorpt_coefficient_mu    2.722
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_platon_squeeze_details
; 
this equates to 2dichloro-benzene and 5MeOH molecules per formula
 unit
;
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.57(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1907
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0702P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1884
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3283
_reflns_number_total             8428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00783b2.cif
_cod_data_source_block           squeeze_(ZnCl2(2))4
_cod_depositor_comments
'Adding full bibliography for 7217724--7217729.cif.'
_cod_original_cell_volume        9177.0(13)
_cod_database_code               7217725
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2013-2
_shelx_res_checksum              72823