Synthesis and Characterization of Two Lanthanide (Gd3+and Dy3+)-Based Three-Dimensional Metal Organic Frameworks with Squashed Metallomacrocycle Type Building Blocks and Their Magnetic, Sorption, and Fluorescence Properties Study
Biswas, Soumava; Jena, Himanshu Sekhar; Goswami, Soumyabrata; Sanda, Suresh; Konar, Sanjit; Crystal Growth & Design 14 (2014) 1287–; doi:10.1021/cg401804e

data_4510182
_publ_section_title
;
 Synthesis and Characterization of Two Lanthanide (Gd3+and Dy3+)-Based
 Three-Dimensional Metal Organic Frameworks with Squashed
 Metallomacrocycle Type Building Blocks and Their Magnetic, Sorption, and
 Fluorescence Properties Study
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1287
_journal_paper_doi               10.1021/cg401804e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C75 H60 Gd2 N2 O22, (C3 H7 N O)'
_chemical_formula_sum            'C78 H67 Gd2 N3 O23'
_chemical_formula_weight         1728.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 120.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.517(12)
_cell_length_b                   14.882(4)
_cell_length_c                   28.494(8)
_cell_measurement_reflns_used    8721
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.39
_cell_volume                     11552(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            51826
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         13267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+1.0384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                13041
_reflns_number_total             13267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401804e_si_002.cif
_cod_data_source_block           Gd-Pam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        11552(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4510182