A Distinctive PdCl2-Mediated Transformation of Fe-Based Metallogels into Metal‒Organic Frameworks
Aiyappa, Harshitha Barike; Saha, Subhadeep; Garai, Bikash; Thote, Jayshri; Kurungot, Sreekumar; Banerjee, Rahul; Crystal Growth & Design 14 (2014) 3434–; doi:10.1021/cg500368q

data_4511262
_publ_contact_author
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Dr. Rahul Banerjee

Scientist
Physical/Materials Chemistry Division  
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India

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_publ_section_title
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 A Distinctive PdCl2-Mediated Transformation of Fe-Based Metallogels into
 Metal--Organic Frameworks
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_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3434
_journal_paper_doi               10.1021/cg500368q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C22 H4 Fe4 O17 Pd'
_chemical_formula_sum            'C22 H4 Fe4 O17 Pd'
_chemical_formula_weight         870.05
_chemical_name_common            Fe-Pd-BTC
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     iterative
_audit_creation_date             2013-07-26
_audit_creation_method
;
  Olex2 1.2
  (compiled Mar 21 2013 11:16:32, GUI svn.r4446)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.9724(9)
_cell_length_b                   19.9724(9)
_cell_length_c                   26.0567(9)
_cell_measurement_temperature    293(2)
_cell_volume                     9001.4(7)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9150
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1661
_diffrn_reflns_av_unetI/netI     0.1514
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19912
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.275
_exptl_crystal_density_diffrn    0.9630
_exptl_crystal_F_000             2536.0585
_refine_diff_density_max         4.2623
_refine_diff_density_min         -2.6586
_refine_diff_density_rms         0.4537
_refine_ls_d_res_high            0.7304
_refine_ls_d_res_low             6.5142
_refine_ls_goodness_of_fit_ref   1.0710
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     116
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0710
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.1344
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3819
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                1934
_reflns_number_total             4090
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cg500368q_si_002.cif
_cod_data_source_block           fe-pd-btc
_cod_depositor_comments
'Adding full bibliography for 4511261--4511262.cif.'
_cod_database_code               4511262
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4)
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