Water vapour induced reversible switching between a 1-D coordination polymer and a 0-D aqua complex
Zaworotko, Michael; Deng, Ming; Mukherjee, Soumya; Liang, Yu-Jie; Fang, Xiao-Dan; Zhu, Ai-Xin; Chemical Communications  (2022) –; doi:10.1039/D2CC02777A

data_7130284
_publ_section_title
;
 Water vapour induced reversible switching between a 1-D coordination
 polymer and a 0-D aqua complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02777A
_journal_year                    2022
_chemical_formula_sum            'C18 H12 N6 O4 Zn'
_chemical_formula_weight         441.71
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-19 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.090(9)
_cell_angle_beta                 91.927(12)
_cell_angle_gamma                100.163(9)
_cell_formula_units_Z            2
_cell_length_a                   6.5102(9)
_cell_length_b                   7.7166(12)
_cell_length_c                   17.682(3)
_cell_measurement_reflns_used    6899
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      71.064
_cell_measurement_theta_min      2.562
_cell_volume                     852.7(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11143
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        59.993
_diffrn_reflns_theta_max         59.992
_diffrn_reflns_theta_min         2.562
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.2903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1747 before and 0.1149 after correction.
The Ratio of minimum to maximum transmission is 0.3854.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.1173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1334P)^2^+10.1078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3007
_refine_ls_wR_factor_ref         0.3149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1826
_reflns_number_total             2451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02777a2.cif
_cod_data_source_block           1-beta
_cod_original_cell_volume        852.6(2)
_cod_database_code               7130284
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.701
_shelx_res_checksum              49072