Solid-state transformation of the MOF [Ni2(bipy)1.5(PDC)2(H2O)2]·3.5H2O
Calderón-Casado, Ainhoa; Barandika, Gotzone; Bazán, Begoña; Urtiaga, Miren-Karmele; Vallcorba, Oriol; Rius, Jordi; Miravittles, Carles; Arriortua, María-Isabel; CrystEngComm 13 (2011) 6831–; doi:10.1039/c1ce05594a

data_7206665
_publ_section_title
;
 Solid-state transformation of the MOF
 [Ni2(bipy)1.5(PDC)2(H2O)2]&#x00B7;3.5H2O
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6831
_journal_paper_doi               10.1039/c1ce05594a
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'2(C29 H18 N5 Ni2 O10),6(O0.50), 2(O0.50),2(O0.50)'
_chemical_formula_sum            'C58 H36 N10 Ni4 O27'
_chemical_formula_weight         1539.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-07-26T12:56:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.141(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6280(16)
_cell_length_b                   11.6031(11)
_cell_length_c                   22.004(3)
_cell_measurement_reflns_used    1482
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9699
_cell_measurement_theta_min      2.6225
_cell_volume                     3352.7(7)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF2008
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire2 (l'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0416381487
_diffrn_orient_matrix_UB_12      0.0259668046
_diffrn_orient_matrix_UB_13      0.0049848225
_diffrn_orient_matrix_UB_21      -0.0114686578
_diffrn_orient_matrix_UB_22      -0.051726881
_diffrn_orient_matrix_UB_23      0.0146535631
_diffrn_orient_matrix_UB_31      0.02503812
_diffrn_orient_matrix_UB_32      0.0195365085
_diffrn_orient_matrix_UB_33      0.0324202271
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_unetI/netI     0.2954
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11305
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
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_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.1337
_exptl_crystal_size_mid          0.0615
_exptl_crystal_size_min          0.0321
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.75
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.743
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                1934
_reflns_number_total             4624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05594a.txt
_cod_data_source_block           '[ni2(4,4-bipy)1.5(2,5-PDC)2(H2O)2]3.5H2O'
_cod_database_code               7206665