Solid state reconstructive phase transition from porous supramolecular network to porous coordination polymer.
Jiang, Xiang; Kou, Hui-Zhong; Chemical communications (Cambridge, England) 52 (2016) 2952–2955; doi:10.1039/c5cc09808d

data_7118388
_publ_section_title
;
 Solid state reconstructive phase transition from porous supramolecular
 network to porous coordination polymer.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2952
_journal_page_last               2955
_journal_paper_doi               10.1039/c5cc09808d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C57 H76 N12 Ni2 O8,8(H2 O)'
_chemical_formula_sum            'C57 H92 N12 Ni2 O16'
_chemical_formula_weight         1318.84
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-09 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.286(7)
_cell_length_b                   27.286(7)
_cell_length_c                   8.343(3)
_cell_measurement_reflns_used    2162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.25
_cell_measurement_theta_min      2.55
_cell_volume                     6212(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19465
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.429
_diffrn_reflns_theta_min         1.493
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       prism
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2004
_refine_ls_R_factor_gt           0.1094
_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^)+(0.1655P)^2^+12.8309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2992
_refine_ls_wR_factor_ref         0.3443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1434
_reflns_number_total             3539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09808d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118387--7118388.cif.
;
_cod_original_cell_volume        6212(4)
_cod_database_code               7118388
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16998
_shelx_hkl_checksum              76041