Construction of a series of pH stable Ca-based MOFs, their CO<sub>2</sub> adsorption and catalytic activity.
Bhattacharjee, Sudip; Chakraborty, Tonmoy; Banerjee, Soumadip; Das, Abhijit K.; Bhaumik, Asim; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11120–11132; doi:10.1039/d4dt01150c

data_7716270
_publ_section_title
;
 Construction of a series of pH stable Ca-based MOFs, their CO<sub>2</sub>
 adsorption and catalytic activity.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11120
_journal_page_last               11132
_journal_paper_doi               10.1039/d4dt01150c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H24 Ca2 O14'
_chemical_formula_sum            'C24 H24 Ca2 O14'
_chemical_formula_weight         616.59
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-07-26 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                74.90(13)
_cell_angle_beta                 76.50(8)
_cell_angle_gamma                89.9(2)
_cell_formula_units_Z            1
_cell_length_a                   6.527(18)
_cell_length_b                   7.215(18)
_cell_length_c                   13.83(5)
_cell_measurement_reflns_used    1698
_cell_measurement_temperature    145.26
_cell_measurement_theta_max      29.767
_cell_measurement_theta_min      2.940
_cell_volume                     610(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      145.26
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.2056
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8117
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.465
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.7354.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details
;
 Flack x determined using 862 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6080
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0868
_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^)+(0.0399P)^2^+0.8887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.735
_reflns_number_gt                3644
_reflns_number_total             6080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01150c2.cif
_cod_data_source_block           mo_ab011122_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716268--7716271.cif.'
_cod_database_code               7716270
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.811
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.624(4)
 0.376(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H14a,H14b} of O14, {H9a,H9b} of O9
 At 1.5 times of:
  {H16a,H16b} of O16, {H15a,H15b} of O15, {H10a,H10b} of O10, {H11a,H11b} of O11
3. Restrained distances
 Ca1-H16a \\sim Ca1-H16b
 with sigma of 0.02
 Ca2-H10a \\sim Ca2-H10b
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C13)
Uanis(C10) = Uanis(C8)
Uanis(C16) = Uanis(C21)
Uanis(C17) = Uanis(C24)
Uanis(C12) = Uanis(C7)
Uanis(O15) = Uanis(O16)
Uanis(O10) = Uanis(O11)
Uanis(C16) = Uanis(C23)
Uanis(C8) = Uanis(C4)
5.a Free rotating group:
 O10(H10a,H10b,O16,H16a,H16b)
5.b Rotating group:
 O11(H11a,H11b), O15(H15a,H15b)
5.c Secondary CH2 refined with riding coordinates:
 O14(H14a,H14b), O9(H9a,H9b)
5.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C19(H19), C3(H3), C21(H21), C23(H23), C6(H6), C20(H20), C7(H7),
 C10(H10), C11(H11), C15(H15), C16(H16)
;
_shelx_res_checksum              27181
_olex2_submission_special_instructions 'No special instructions were received'