A combined experimental and theoretical study of the supramolecular self-assembly of Cu(II) malonate complex assisted by various weak forces and water dimer
Manna, Prankrishna; Ray Choudhury, Somnath; Mitra, Monojit; Kumar Seth, Saikat; Helliwell, Madeleine; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata; Journal of Solid State Chemistry 220 (2014) 149–156; doi:10.1016/j.jssc.2014.08.019

data_1562206
_publ_section_title
;
 A combined experimental and theoretical study of the supramolecular
 self-assembly of Cu(II) malonate complex assisted by various weak forces
 and water dimer
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              149
_journal_page_last               156
_journal_paper_doi               10.1016/j.jssc.2014.08.019
_journal_volume                  220
_journal_year                    2014
_chemical_formula_moiety         'C9 H12 Cu N2 O5, 2(H2 O)'
_chemical_formula_sum            'C9 H16 Cu N2 O7'
_chemical_formula_weight         327.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.478(2)
_cell_angle_beta                 69.5080(10)
_cell_angle_gamma                78.549(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7836(7)
_cell_length_b                   8.8337(8)
_cell_length_c                   10.5814(10)
_cell_measurement_reflns_used    2558
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.42
_cell_volume                     649.40(10)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3707
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.4786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                2419
_reflns_number_total             2565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-220-149.cif
_cod_data_source_block           pkm213a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 

2022-09-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C18 H32 Cu2 N4 O14'
_cod_original_formula_weight         655.56
_cod_original_formula_moiety         'C18 H24 Cu2 N4 O10, 4(H2 O)'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562206