Chemical CO2 fixation using a cyanido bridged heterometallic Zn(ii)–Mn(ii) 2D coordination polymer
Dadmehr, Parvaneh; Bikas, Rahman; Lis, Tadeusz; Dalton Transactions 53 (2024) 15246–15257; doi:10.1039/D4DT01630K

data_7716847
_publ_section_title
;
 Chemical CO2 fixation using a cyanido bridged heterometallic
 Zn(ii)--Mn(ii) 2D coordination polymer
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              15246
_journal_page_last               15257
_journal_paper_doi               10.1039/D4DT01630K
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H13 N5 O4 Zn, C H4 O'
_chemical_formula_sum            'C19 H17 N5 O5 Zn'
_chemical_formula_weight         460.74
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5902(18)
_cell_length_b                   12.838(3)
_cell_length_c                   17.558(4)
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.9
_cell_volume                     1936.3(8)
_computing_cell_refinement       'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection       'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction        'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Xcalibur, ccd camera Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8625
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.182
_diffrn_reflns_theta_min         1.965
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 1832 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.046(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.0676P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                4793
_reflns_number_total             5029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01630k2.cif
_cod_data_source_block           b335-4ra
_cod_depositor_comments
'Adding full bibliography for 7716846--7716850.cif.'
_cod_database_code               7716847
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.622
_shelxl_version_number           2013-2
_shelx_res_checksum              89003