A second sphere coordination adduct containing one-dimensional water/methanol channels: X-ray structures, thermal stability and single crystal impedance spectroscopy analysis
Li, Lei; Maddalena, Francesco; Oliveros, Malena; Caironi, Mario; Guo, Fang; Martí-Rujas, Javier; CrystEngComm 16 (2014) 10888–; doi:10.1039/C4CE01570C

data_7218343
_publ_section_title
;
 A second sphere coordination adduct containing one-dimensional
 water/methanol channels: X-ray structures, thermal stability and single
 crystal impedance spectroscopy analysis
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_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10888
_journal_paper_doi               10.1039/C4CE01570C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C53 H66 Cl12 Cu N8'
_chemical_formula_weight         1304.08
_chemical_name_systematic        '4,4-methylene dianiline copper chloride'
_space_group_IT_number           2
_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                60.772(11)
_cell_angle_beta                 85.924(13)
_cell_angle_gamma                85.375(14)
_cell_formula_units_Z            1
_cell_length_a                   9.3862(16)
_cell_length_b                   13.686(2)
_cell_length_c                   13.827(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1544.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9832
_diffrn_reflns_theta_full        50.25
_diffrn_reflns_theta_max         50.25
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    5.605
_exptl_absorpt_correction_T_max  0.8069
_exptl_absorpt_correction_T_min  0.7669
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       microblock
_exptl_crystal_F_000             673
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.522
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.524
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.513
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.1499
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3867
_refine_ls_wR_factor_ref         0.4092
_reflns_number_gt                2070
_reflns_number_total             3152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01570c2.cif
_cod_data_source_block           mk
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218342--7218343.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218343