Highly Effective Brønsted Base/Lewis Acid Cooperative Catalysis: A new Cd metal-organic framework for synthesis of Hantzsch 1, 4-DHPs at ambient temperature
Rouhani, Farzaneh; Morsali, Ali; New Journal of Chemistry 41 (2017) 15475–15484; doi:10.1039/C7NJ01509G

data_7056731
_publ_section_title
;
 Highly Effective Br\/onsted Base/Lewis Acid Cooperative Catalysis: A new
 Cd metal-organic framework for synthesis of Hantzsch 1, 4-DHPs at ambient
 temperature
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15475
_journal_page_last               15484
_journal_paper_doi               10.1039/C7NJ01509G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C54 H44 Cd3 N6 O15, 2(C2 H7 N)'
_chemical_formula_sum            'C58 H58 Cd3 N8 O15'
_chemical_formula_weight         1444.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-04 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.62(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.476(8)
_cell_length_b                   11.761(2)
_cell_length_c                   16.740(3)
_cell_measurement_reflns_used    5160
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.43
_cell_volume                     5902(2)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_av_unetI/netI     0.2065
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13615
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.426
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.8941
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       plate
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2569
_reflns_number_total             5160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01509g2.cif
_cod_data_source_block           shelxl
_cod_database_code               7056731
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.894
_shelx_res_checksum              50799