Assembly of Dicobalt and Cobalt-Aluminum Oxide Clusters on Metal-Organic Framework and Nanocast Silica Supports
Desai, Sai Puneet; Malonzo, Camille; Webber, Thomas; Duan, Jiaxin; Thompson, Anthony B.; Tereniak, Stephen J.; DeStefano, Matthew R.; Buru, Cassandra T.; Li, Zhanyong; Penn, R. Lee; Farha, Omar; Hupp, J. T.; Stein, Andreas; Lu, Connie; Faraday Discuss.  (2017) –; doi:10.1039/C7FD00055C

data_1545584
_publ_section_title
;
 Assembly of Dicobalt and Cobalt-Aluminum Oxide Clusters on Metal-Organic
 Framework and Nanocast Silica Supports
;
_journal_name_full               'Faraday Discuss.'
_journal_paper_doi               10.1039/C7FD00055C
_journal_year                    2017
_chemical_formula_moiety         'C27 H29 Co2 N7 O'
_chemical_formula_sum            'C27 H29 Co2 N7 O'
_chemical_formula_weight         585.43
_chemical_melting_point          600
_chemical_name_common            CoCoOPh
_chemical_name_systematic        CoCoOPh
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-28 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.717(2)
_cell_length_b                   15.289(3)
_cell_length_c                   15.415(3)
_cell_measurement_reflns_used    8807
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.31
_cell_volume                     2525.8(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.236
_diffrn_reflns_theta_min         1.876
_diffrn_source                   normal
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'purple green'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       cuboidal
_exptl_crystal_F_000             1208
_exptl_crystal_recrystallization_method Layering
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6254
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 2070 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.6266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5079
_reflns_number_total             5625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7fd00055c2.cif
_cod_data_source_block           16243_z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '600 K' was changed to '600' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2525.8(9)
_cod_database_code               1545584
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              89868
_shelx_hkl_checksum              30990