Porous coordination polymers based on azamacrocyclic complex: syntheses, solvent-induced reversible crystal-to-crystal transformation and gas sorption properties
Jiang, Xiang; Li, Zijian; Zhai, Yanyun; Yan, Ge; Xia, Hua; Li, Zhaohao; CrystEngComm 16 (2014) 805–; doi:10.1039/c3ce42021c

data_7213916
_publ_section_title
;
 Porous coordination polymers based on azamacrocyclic complex: syntheses,
 solvent-induced reversible crystal-to-crystal transformation and gas
 sorption properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              805
_journal_paper_doi               10.1039/c3ce42021c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
; 
 C60 H60 N18 Ni O12, C60 H56 N18 Ni O12, 3(C12 H26 N6 Ni),
 C12 H26 N6 Ni O2 
;
_chemical_formula_sum            'C168 H220 N60 Ni6 O26'
_chemical_formula_weight         3848.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.850(4)
_cell_angle_beta                 94.141(4)
_cell_angle_gamma                97.048(4)
_cell_formula_units_Z            1
_cell_length_a                   8.1401(14)
_cell_length_b                   18.984(3)
_cell_length_c                   35.484(6)
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.98
_cell_measurement_theta_min      2.19
_cell_volume                     5368.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.1602
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            40554
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         0.58
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         18736
_refine_ls_number_restraints     1022
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2432
_reflns_number_gt                7957
_reflns_number_total             18736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42021c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5368.9(15)
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7213916