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_2021626
_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
'[Ni2 (C16 H10 O7)2 (C12 H10 N2)3 (H2 O)2], 2C3 H7 N O, 6H2 O'
_chemical_formula_sum            'C74 H80 N8 Ni2 O24'
_chemical_formula_weight         1582.88
_chemical_name_systematic
;Poly[[diaquatris[\m-1,2-bis(pyridin-4-yl)ethylene-\k^2^<i>N</i>:<i>N</i>']bis{\m-5-[(2-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^5^}nickel(II)] dimethylformamide
disolvate hexahydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.816(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5030(9)
_cell_length_b                   16.4391(14)
_cell_length_c                   20.5549(18)
_cell_measurement_reflns_used    5603
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.538
_cell_measurement_theta_min      2.3735
_cell_volume                     3804.5(6)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18858
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.374
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.370
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     1259
_refine_ls_restrained_S_all      8.179
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+3.5857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                4884
_reflns_number_total             6707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3301sup1.cif
_cod_data_source_block           1901755
_cod_database_code               2021626
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.815
_shelx_hkl_checksum              29896
_shelx_res_checksum              44726
_cod_database_fobs_code 2021626