Rational Synthesis of Mixed-Metal Microporous Metal‒Organic Frameworks with Controlled Composition Using Mechanochemistry
Ayoub, Ghada; Karadeniz, Bahar; Howarth, Ashlee J.; Farha, Omar K.; Đilović, Ivica; Germann, Luzia S.; Dinnebier, Robert E.; Užarević, Krunoslav; Friščić, Tomislav; Chemistry of Materials 31 (2019) 5494–; doi:10.1021/acs.chemmater.9b01068

data_4003045
_publ_section_title
;
 Rational Synthesis of Mixed-Metal Microporous Metal--Organic Frameworks
 with Controlled Composition Using Mechanochemistry
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5494
_journal_paper_doi               10.1021/acs.chemmater.9b01068
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         ' C8 H12 Co O10, 2(H2 O) '
_chemical_formula_structural     ' Co (C8 H4 O6) (H2 O)4, 2(H2 O) '
_chemical_formula_sum            'C8 H16 Co O12'
_chemical_formula_weight         363.14
_chemical_name_systematic
' tetra-aqua-(2,5-dihydroxyterephthalato)-cobalt dihydrate '
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             ' 2019-01-31 '
_audit_creation_method           ' created with TOPAS V5 '
_cell_angle_alpha                88.911(2)
_cell_angle_beta                 87.481(2)
_cell_angle_gamma                68.358(2)
_cell_formula_units_Z            2
_cell_length_a                   6.93886(14)
_cell_length_b                   8.6940(2)
_cell_length_c                   12.4532(3)
_cell_measurement_radiation      ' Mo K\a~1~ '
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.7093
_cell_volume                     697.62(3)
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295
_diffrn_detector                 ' Mythen 1K Dectris Ltd. '
_diffrn_detector_type            ' Position sensitive silicon strip detector '
_diffrn_measurement_device_type  ' ? '
_diffrn_radiation_monochromator  ' Ge(111) Johann-type monochromator '
_diffrn_radiation_type           ' Mo K\a~1~ '
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_max         50
_diffrn_reflns_theta_min         2
_diffrn_source                   'sealed X-ray tube '
_diffrn_source_target            Molybdenum
_diffrn_source_type              ' Stoe Stadi-P '
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' brown '
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       ' powder '
_exptl_crystal_F_000             374
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        50
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        3200
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0075
_pd_proc_2theta_range_max        50.00
_pd_proc_2theta_range_min        2.00
_pd_proc_ls_background_function  ' Chebychev polynoms '
_pd_proc_ls_profile_function     ' Fundamental parameter approach '
_pd_proc_ls_prof_R_factor        0.023
_pd_proc_ls_prof_wR_expected     0.011
_pd_proc_ls_prof_wR_factor       0.030
_pd_proc_wavelength              0.7093
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   2.70
_refine_ls_R_factor_all          1.24
_cod_data_source_file            cm9b01068_si_003.cif
_cod_data_source_block           TOPAS-CIF-macro
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C8 H16 Co O12 '
_cod_database_code               4003045