Ionothermal synthesis of calcium-based metal–organic frameworks in a deep eutectic solvent
Teixeira, Michaël; Maia, Renata A.; Karmazin, Lydia; Louis, Benoît; Baudron, Stéphane A.; CrystEngComm 24 (2022) 601–608; doi:10.1039/D1CE01497H

data_7243975
_publ_section_title
;
 Ionothermal synthesis of calcium-based metal--organic frameworks in a
 deep eutectic solvent
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              601
_journal_page_last               608
_journal_paper_doi               10.1039/D1CE01497H
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C25 H28 Ca2 N6 O16, C3 H6 N2 O'
_chemical_formula_sum            'C28 H34 Ca2 N8 O17'
_chemical_formula_weight         834.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-08 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                79.741(6)
_cell_angle_beta                 73.155(6)
_cell_angle_gamma                71.586(5)
_cell_formula_units_Z            2
_cell_length_a                   10.628(2)
_cell_length_b                   13.310(3)
_cell_length_c                   13.741(3)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.25
_cell_volume                     1757.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48159
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.010
_diffrn_reflns_theta_min         2.086
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_diff_density_max         1.214
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.1062
_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^)+(0.1725P)^2^+8.7399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2921
_refine_ls_wR_factor_ref         0.3345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5245
_reflns_number_total             8378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01497h2.cif
_cod_data_source_block           CaMOF5
_cod_depositor_comments
'Adding full bibliography for 7243973--7243978.cif.'
_cod_original_cell_volume        1757.0(6)
_cod_database_code               7243975
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              53049
_shelx_hkl_checksum              58173