Highly efficient methyl orange adsorption by UV-012, a new crystalline Co(ii) MOF
Ramírez, Daniel J.; Alfonso Herrera, Luis A.; Colorado-Peralta, Raúl; Rodríguez, Rodolfo Peña; Camarillo Reyes, P. K.; Chiñas, Lidia Elena; Sánchez, Mario; Rivera, José María; CrystEngComm 23 (2021) 3537–3548; doi:10.1039/D0CE00741B

data_7242724
_publ_section_title
;
 Highly efficient methyl orange adsorption by UV-012, a new crystalline
 Co(ii) MOF
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3537
_journal_page_last               3548
_journal_paper_doi               10.1039/D0CE00741B
_journal_volume                  23
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H22 Co2 N4 O8, 2(C H2 O), 2(H2 O)'
_chemical_formula_sum            'C31 H30 Co2 N4 O12'
_chemical_formula_weight         768.45
_chemical_name_common            'Compound MOF'
_space_group_IT_number           56
_space_group_name_Hall           '-P 2bc 2ab'
_space_group_name_H-M_alt        'P b n b'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2bc 2ab'
_symmetry_space_group_name_H-M   'P b n b'
_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      2.4
_audit_creation_date             2013-04-22T12:42:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2013-06-03 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.68790(10)
_cell_length_b                   16.0216(4)
_cell_length_c                   25.5781(6)
_cell_measurement_reflns_used    25236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     3150.52(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.119756
_diffrn_orient_matrix_UB_12      -0.242634E-1
_diffrn_orient_matrix_UB_13      0.13787E-2
_diffrn_orient_matrix_UB_21      0.197359E-1
_diffrn_orient_matrix_UB_22      -0.274411E-1
_diffrn_orient_matrix_UB_23      -0.346101E-1
_diffrn_orient_matrix_UB_31      0.467799E-1
_diffrn_orient_matrix_UB_32      -0.505371E-1
_diffrn_orient_matrix_UB_33      0.18131E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29608
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.199
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      2.487
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1209P)^2^+7.1420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                2456
_reflns_number_total             3609
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d0ce00741b2.cif
_cod_data_source_block           afrcp433
_cod_depositor_comments          'Adding full bibliography for 7242724.cif.'
_cod_original_cell_volume        3150.53
_cod_database_code               7242724