Experimental Electron Density Study of Tetrakis-μ-(acetylsalicylate)dicopper(II): a Polymeric Structure with Cu...Cu Short Contacts
Nouzha Bouhmaida; Miguel A. Méndez-Rojas; Aarón Pérez-Benítez; Gabriel Merino Hernández; Bernard Fraisse; Nour Eddine Ghermani; Inorganic Chemistry 49 (2010) 6443–6452; doi:10.1021/ic100090h

data_4316014
_publ_contact_author_address
; 
Departamento de Ciencias Qu\'imico-Biol\'ogicas, 
Universidad de las Am\'ericas-Puebla
Ex-Hacienda de Sta. Catarina M\'artir, A.P. 100, 
Cholula 72820, Puebla, Pue.,M\'exico.
;
_publ_contact_author_email       miguela.mendez@udlap.mx
_publ_contact_author_fax         522222292416
_publ_contact_author_name        'Miguel A. M\'endez-Rojas'
_publ_contact_author_phone       522222292607
_publ_section_title
;
 Experimental Electron Density Study of
 Tetrakis-\m-(acetylsalicylate)dicopper(II): a Polymeric Structure with
 Cu...Cu Short Contacts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6443
_journal_page_last               6452
_journal_paper_doi               10.1021/ic100090h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C18 H14 Cu1 O8'
_chemical_formula_sum            'C36 H28 Cu2 O16'
_chemical_formula_weight         843.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90
_cell_angle_beta                 98.152(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1606(3)
_cell_length_b                   10.3474(4)
_cell_length_c                   20.7708(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1736.18(10)
_computing_cell_refinement       'SAINT (5.007),BRUKER AXS'
_computing_data_collection       'ASTRO (5.007), BRUKER AXS'
_computing_data_reduction        'SORTAV, J. Appl. Cryst. 1997, 30, 421'
_computing_structure_refinement  'MoPro J. Appl. Cryst. 2005, 38, 38'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SMART 1000 CCD'
_diffrn_measurement_method       CCD
_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  0.0303
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            143962
_diffrn_reflns_theta_full        51.90
_diffrn_reflns_theta_max         51.90
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SADABS - Bruker Nonius area detector scaling 
and absorption correction - V2.10
Ratio of minimum to maximum apparent transmission:  0.932780
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.727
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         12633
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0157
_reflns_number_gt                12633
_reflns_number_total             17882
_reflns_threshold_expression     'F >3 \s(F)'
_cod_data_source_file            ic100090h_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        1736.18(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H14 Cu1 O8'
_cod_database_code               4316014