Green synthesis of nanoscale cobalt(ii)-based MOFs: highly efficient photo-induced green catalysts for the degradation of industrially used dyes.
Mandal, Arnab; Ganguly, Sumi; Mukherjee, Somali; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13869–13879; doi:10.1039/c9dt02394a

data_7700899
_publ_section_title
;
 Green synthesis of nanoscale cobalt(ii)-based MOFs: highly efficient
 photo-induced green catalysts for the degradation of industrially used
 dyes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13869
_journal_page_last               13879
_journal_paper_doi               10.1039/c9dt02394a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C20 H17 Co N3 O5, 1[H2O]'
_chemical_formula_sum            'C20 H19 Co N3 O6'
_chemical_formula_weight         456.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-17 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.921(6)
_cell_angle_beta                 105.824(7)
_cell_angle_gamma                100.478(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5998(8)
_cell_length_b                   10.0610(8)
_cell_length_c                   13.6233(10)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.99
_cell_volume                     1096.97(17)
_computing_cell_refinement       'BRUKER SMART APEX 2'
_computing_data_collection       'BRUKER SMART APEX 2'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.1204
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9072
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.896
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   0.670
_exptl_transmission_factor_min   0.605
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0747P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2759
_reflns_number_total             4462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02394a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7700899--7700900.cif.'
_cod_original_cell_volume        1096.97(16)
_cod_database_code               7700899
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.670
_shelx_estimated_absorpt_t_min   0.605
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 C8-C7 = C8-C7B
 1.47 with sigma of 0.02
 C6-C7 = C6B-C7B
 1.33 with sigma of 0.02
 C3-C6 = C3B-C6B
 1.47 with sigma of 0.02
 C1-C2B = C2B-C3B = C3B-C4B = C4B-C5
 1.39 with sigma of 0.02
 C1-C2 = C2-C3 = C3-C4 = C4-C5
 1.39 with sigma of 0.02
 C9-C7 = C7-C12 = C4-C6 = C6-C2
 2.49 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C17) = Uanis(C19)
4. Others
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=
 Sof(H7B)=1-FVAR(1)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
5.a Everything fixed:
 H6, H7, H2B, H4B, H6B, H7B
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C19(H19), C21(H21)
5.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_shelx_res_checksum              31431
_shelx_fab_checksum              44438
_olex2_date_sample_data_collection 2018-11-20
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a glass fibre oil'
_olex2_submission_special_instructions 'No special instructions were received'