Directed self-assembly of mono and dinuclear copper(ii) isophthalates into 1D polymeric structures. Design and an unusual cocrystallization
Dorazco-González, Alejandro; Martinez-Vargas, Sergio; Hernández-Ortega, Simón; Valdés-Martínez, Jesús; CrystEngComm 15 (2013) 5961–; doi:10.1039/c3ce00044c

data_7210235
_publ_section_title
;
 Directed self-assembly of mono and dinuclear copper(ii) isophthalates
 into 1D polymeric structures. Design and an unusual cocrystallization
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5961
_journal_paper_doi               10.1039/c3ce00044c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C20 H38 Cu2 N5 O5, 0.5(Cl2 O8)'
_chemical_formula_sum            'C20 H38 Cl Cu2 N5 O9'
_chemical_formula_weight         655.08
_chemical_name_common
;
catena-(Diaqua-(mu-5-aminoisophtalato-O,O'')-bis-(N,N,N',N'-
tetramethylethylendia
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.4730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.4967(15)
_cell_length_b                   15.6562(9)
_cell_length_c                   15.3494(9)
_cell_measurement_reflns_used    6825
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.59
_cell_volume                     5695.1(6)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23A (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart APEX AXS CCD area detector'
_diffrn_measurement_method       '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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23495
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SHELXTL V 6.12 (Sheldrick, 2008)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3301
_reflns_number_total             5148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00044c.txt
_cod_data_source_block           compound-4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210235