Adsorption of water induces a reversible structural phase transition and colour change in new nickel(ii) macrocyclic complexes forming flexible supramolecular networks
Ruiz-Herrera, Brenda Lizette; Flores-Álamo, Marcos; Toscano, Rubén Alfredo; Escudero, Roberto; Sosa-Torres, Martha Elena; New J. Chem. 40 (2016) 7465–; doi:10.1039/C6NJ01621A

data_7055680
_publ_section_title
;
 Adsorption of water induces a reversible structural phase transition and
 colour change in new nickel(ii) macrocyclic complexes forming flexible
 supramolecular networks
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7465
_journal_paper_doi               10.1039/C6NJ01621A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety
'C34 H44 N9 Ni2 O3, H6 Li N O6, 3(N O3), 2(H2 O)'
_chemical_formula_sum            'C34 H54 Li N13 Ni2 O20'
_chemical_formula_weight         1089.26
_chemical_name_common            '1- Ni-tpmc_binuclear complex'
_chemical_name_systematic        '[Ni2(tpmc)(?-NO3)](NO3)3 (H2O)2'
_chemical_properties_physical    'Air-sensitive, Hygroscopic'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-10-02T16:23:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-06-11 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.822(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2417(7)
_cell_length_b                   18.3142(11)
_cell_length_c                   22.6389(13)
_cell_measurement_reflns_used    5577
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.5647
_cell_measurement_theta_min      3.4616
_cell_volume                     4562.1(5)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0355448
_diffrn_orient_matrix_UB_12      -0.0315202
_diffrn_orient_matrix_UB_13      -0.0020684
_diffrn_orient_matrix_UB_21      -0.0451631
_diffrn_orient_matrix_UB_22      -0.0220945
_diffrn_orient_matrix_UB_23      0.0088315
_diffrn_orient_matrix_UB_31      -0.0291749
_diffrn_orient_matrix_UB_32      -0.0042435
_diffrn_orient_matrix_UB_33      -0.0307081
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23469
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.565
_diffrn_reflns_theta_min         3.462
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.749
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_exptl_absorpt_process_details
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        CrysAlisPro, Agilent Technologies,
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Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_preparation       'gas adsorbent material'
_exptl_crystal_size_max          0.5784
_exptl_crystal_size_mid          0.2012
_exptl_crystal_size_min          0.1881
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+11.9223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.147
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                8015
_reflns_number_total             10724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj01621a2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 7055680--7055681.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7055680