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_7210236
_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         'C14 H22 Cu N2 O5'
_chemical_formula_sum            'C14 H22 Cu N2 O5'
_chemical_formula_weight         361.88
_chemical_name_common
;
catena-(Aqua-(mu-isophtalato-O,O'')-N,N,N',N'-
tetramethylethylen diamine)-copper(ii))
;
_chemical_name_systematic
;
catena-[Aqua-(\m-isophtalato-O,O")-N,N,N',N'-tetramethylethylen
diamine)-copper(ii)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.489(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8445(3)
_cell_length_b                   15.0636(8)
_cell_length_c                   16.1247(8)
_cell_measurement_reflns_used    7829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.55
_cell_volume                     1644.29(14)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX AXS CCD area detector'
_diffrn_measurement_method       \w-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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13205
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.7747
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SHELXTL V 6.12 (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.232
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                2487
_reflns_number_total             2893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00044c.txt
_cod_data_source_block           compound-1
_cod_original_cell_volume        1644.3(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210236