Interplay between H-bonding and interpenetration in aqueous copper(II)−aminoalcohol−pyromellitic acid system: Self-assembly synthesis, structural features and catalysis
Fernandes, Tiago; Kirillova, Marina; André, Vânia; Kirillov, Alexander M.; Dalton Transactions  (2018) –; doi:10.1039/C8DT02983K

data_7047919
_publ_section_title
;
 Interplay between H-bonding and interpenetration in aqueous
 copper(II)&#x2212;aminoalcohol&#x2212;pyromellitic acid system:
 Self-assembly synthesis, structural features and catalysis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT02983K
_journal_year                    2018
_chemical_formula_sum            'C7.5 H13.5 Cu N O4.5'
_chemical_formula_weight         253.23
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-14 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   13.8211(8)
_cell_length_b                   13.8211(8)
_cell_length_c                   41.437(2)
_cell_measurement_reflns_used    26048
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.131
_cell_measurement_theta_min      2.304
_cell_volume                     7915.4(8)
_computing_cell_refinement       'APEX2 version2014.11 (Bruker, 2014)'
_computing_data_collection       'APEX2 version2014.11 (Bruker, 2014)'
_computing_data_reduction        'APEX2 version2014.11 (Bruker, 2014)'
_computing_molecular_graphics    'Mercury 3.9'
_computing_publication_material  'Microsoft Word'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            26048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         27.131
_diffrn_reflns_theta_min         2.304
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_crystal_colour            blue
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_exptl_crystal_description       needle
_exptl_crystal_F_000             4176
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_refine_diff_density_max         0.334
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2203
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0372P)^2^+8.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1485
_reflns_number_total             2203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02983k2.cif
_cod_data_source_block           Compound1b
_cod_original_cell_volume        7915.4(10)
_cod_original_formula_sum        'C7.50 H13.50 Cu N O4.50'
_cod_database_code               7047919
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49906