Killing two birds with one stone: 2D+2D→3D parallel stacking and 3D self-penetrating structures in one reaction and their crystal-to-crystal transformation
Mi, Xiuna; Sheng, Dafei; Wang, Suna; Lu, Jing; Yang, Lu; Zhou, Zhen; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619005850

data_2021625
_publ_section_title
;
 Killing two birds with one stone: 2D+2D\\rightarrow 3D parallel stacking
 and 3D self-penetrating structures in one reaction and their
 crystal-to-crystal transformation
;
_journal_coeditor_code           FN3301
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619005850
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Ni (C16 H10 O7) (C12 H10 N2) (H2 O)], 0.5C3 H7 N O, H2 O'
_chemical_formula_moiety         'C28 H22 N2 Ni1 O8, 0.5C3 H7 N O, H2 O'
_chemical_formula_sum            'C29.5 H27.5 N2.5 Ni O9.5'
_chemical_formula_weight         627.75
_chemical_name_systematic
;Poly[[aqua[\m-1,2-bis(pyridin-4-yl)ethylene-\k^2^<i>N</i>:<i>N</i>']{\m-5-[(2-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^}nickel(II)] dimethylformamide
hemisolvate monohydrate]
;
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.8210(10)
_cell_angle_beta                 91.0890(10)
_cell_angle_gamma                92.278(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2700(8)
_cell_length_b                   11.9701(9)
_cell_length_c                   12.5459(11)
_cell_measurement_reflns_used    1944
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.4445
_cell_measurement_theta_min      2.5635
_cell_volume                     1540.6(2)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SHELXTL (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008)
;
_computing_publication_material
;
SHELXTL (Bruker, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 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  0.0460
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7884
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.335
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0792
_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^)+(0.1535P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                3700
_reflns_number_total             5367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3301sup1.cif
_cod_data_source_block           1901754
_cod_original_formula_sum        'C29.5 H27.5 N2.5 Ni1 O9.5'
_cod_database_code               2021625
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.904
_shelx_hkl_checksum              86551
_shelx_res_checksum              71834
_cod_database_fobs_code 2021625