Linker functionalisation triggers an alternative 3D-topology for Zn-isophthalate-4,4′-bipyridine frameworks
Schneemann, Andreas; Rudolf, Robin; Henke, Sebastian; Takahashi, Yukiko; Banh, Hung; Hante, Inke; Schneider, Christian; Noro, Shin-ichiro; Fischer, Roland A.; Dalton Transactions 46 (2017) 8198–8203; doi:10.1039/C7DT01195D

data_1546102
_publ_section_title
;
 Linker functionalisation triggers an alternative 3D-topology for
 Zn-isophthalate-4,4&#x2032;-bipyridine frameworks
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              8198
_journal_page_last               8203
_journal_paper_doi               10.1039/C7DT01195D
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C21 H18 N2 O5 Zn'
_chemical_formula_sum            'C21 H18 N2 O5 Zn'
_chemical_formula_weight         443.74
_chemical_name_common            2_CID
_chemical_name_systematic        Zn(P-ip)(bipy)_CID
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-03-23
_audit_creation_method           ;
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                109.285(3)
_cell_angle_beta                 108.208(4)
_cell_angle_gamma                97.690(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9902(4)
_cell_length_b                   11.4259(4)
_cell_length_c                   12.1064(5)
_cell_measurement_reflns_used    4642
_cell_measurement_temperature    106.3(5)
_cell_measurement_theta_max      73.7170
_cell_measurement_theta_min      4.1650
_cell_volume                     1194.98(10)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106.3(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1626874000
_diffrn_orient_matrix_UB_12      0.0245535000
_diffrn_orient_matrix_UB_13      0.0800336000
_diffrn_orient_matrix_UB_21      0.0250075000
_diffrn_orient_matrix_UB_22      -0.0737457000
_diffrn_orient_matrix_UB_23      -0.1205207000
_diffrn_orient_matrix_UB_31      0.0352162000
_diffrn_orient_matrix_UB_32      0.1260824000
_diffrn_orient_matrix_UB_33      -0.0183635000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.189
_diffrn_reflns_theta_min         4.185
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method 'Solvothermal Synthesis'
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.1166
_exptl_crystal_size_min          0.0627
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0499P)^2^+0.1933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4323
_reflns_number_total             4677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01195d2.cif
_cod_data_source_block           ascid-propoxy_red
_cod_original_cell_volume        1194.97(9)
_cod_database_code               1546102
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Zn N2 C20 H50 O5'
_shelx_space_group_comment       ;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_friedel_fraction         is
_olex2_refinement_description    ;
_olex2_submission_special_instructions 'No special instructions were received'