Guest dependent reversible single-crystal to single-crystal structural transformation in a flexible Gd(iii)-coordination polymer
Pal, Tapan K.; De, Dinesh; Neogi, Subhadip; Bharadwaj, Parimal K.; Inorganic Chemistry Frontiers 2 (2015) 395–; doi:10.1039/C4QI00193A

data_4348371
_publ_section_title
;
 Guest dependent reversible single-crystal to single-crystal structural
 transformation in a flexible Gd(iii)-coordination polymer
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              395
_journal_paper_doi               10.1039/C4QI00193A
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C38 H34 Gd N9 O26'
_chemical_formula_sum            'C38 H34 Gd N9 O26'
_chemical_formula_weight         1189.99
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-01 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 94.842(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   25.466(5)
_cell_length_b                   14.961(5)
_cell_length_c                   26.140(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      4.15
_cell_volume                     9924(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_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  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25478
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.8468
_exptl_absorpt_correction_T_min  0.7433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.286
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8722
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1573P)^2^+1.9482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                5767
_reflns_number_total             8722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00193a2.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4348371