Rapid mechanochemical synthesis of two new Cd(ii)-based metal‒organic frameworks with high removal efficiency of Congo red
Masoomi, Mohammad Yaser; Morsali, Ali; Junk, Peter C.; CrystEngComm 17 (2015) 686–; doi:10.1039/C4CE01783H

data_7218561
_publ_section_title
;
 Rapid mechanochemical synthesis of two new Cd(ii)-based metal--organic
 frameworks with high removal efficiency of Congo red
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              686
_journal_paper_doi               10.1039/C4CE01783H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H16 Cd N2 O5, C3 H7 N O'
_chemical_formula_sum            'C27 H25 Cd N3 O6'
_chemical_formula_weight         599.90
_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                 103.6011(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5064(10)
_cell_length_b                   11.7116(8)
_cell_length_c                   29.7359(19)
_cell_measurement_reflns_used    2333
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     5248.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6967
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
The unit cell contains 8 higly disordered DMF molecules, the 
contribution of the solvent was removed from overall scattering by using 
PLATON/SQUEEZE program. Density, molecular weight and composition are
 given taking solvate molecules into account.
;
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                4987
_reflns_number_total             6967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ce01783h1.cif
_cod_data_source_block           y86
_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/rss-feeds/RSC/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218560--7218561.cif.
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7218561