Water-mediated synthesis of hydrogen-bonded metal-organic frameworks.
Xiao, Zongjing; Li, Pengfei; Sun, Beibei; Bao, Xinrui; Gan, Lei; Yang, Huajun; Chemical science 16 (2025) 14919–14923; doi:10.1039/d5sc02337h

data_1575196
_publ_section_title
;
 Water-mediated synthesis of hydrogen-bonded metal-organic frameworks.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              14919
_journal_page_last               14923
_journal_paper_doi               10.1039/d5sc02337h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C36 H50 I0 N2 Ni2 O12'
_chemical_formula_weight         820.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-03-25 deposited with the CCDC.	2025-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   20.275(5)
_cell_measurement_reflns_used    4132
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.40
_cell_volume                     2037.6(9)
_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 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12537
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.872
_diffrn_reflns_theta_min         2.009
_exptl_absorpt_coefficient_mu    0.983
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       rod
_exptl_crystal_F_000             864
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1140
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0444P)^2^+1.1917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1055
_reflns_number_total             1140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02337h2.cif
_cod_data_source_block           NNM_1_Ni_a
_cod_depositor_comments
'Adding full bibliography for 1575195--1575196.cif.'
_cod_database_code               1575196
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              87722