Analysing the Role of Anions in the Synthesis of Catalytic Active Urea-based MOF
Ghosh, Dipankar; Damodaran, Krishna K.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02421G

data_7711336
_publ_section_title
;
 Analysing the Role of Anions in the Synthesis of Catalytic Active
 Urea-based MOF
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02421G
_journal_year                    2022
_chemical_formula_sum            'C21 H24 Cu N4 O7'
_chemical_formula_weight         507.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-13 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2919(5)
_cell_length_b                   9.4420(3)
_cell_length_c                   25.3572(7)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      69.98
_cell_measurement_theta_min      2.98
_cell_volume                     4379.5(2)
_computing_cell_refinement       'SAINT V8.35A (Bruker, 2016)'
_computing_data_collection       'SAINT V8.35A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.35A (Bruker, 2016)'
_computing_molecular_graphics    'MERCURY CSD 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SAINT V8.35A (Bruker, 2016)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31808
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_min         3.486
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0892 before and 0.0678 after correction. The Ratio of minimum to maximum transmission is 0.8626. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0688P)^2^+9.6954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3450
_reflns_number_total             4141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02421g2.cif
_cod_data_source_block           cu_KK_DG_102_B4_0m_a
_cod_database_code               7711336
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              16145
_shelx_hkl_checksum              76594