A rare supramolecular assembly involving ion pairs of coordination complexes with a host‒guest relationship: synthesis, crystal structure, photoluminescence and thermal study
Manna, Subal Chandra; Mistri, Soumen; Jana, Atish Dipankar; CrystEngComm 14 (2012) 7415–; doi:10.1039/c2ce25916h

data_7214809
_publ_section_title
;
 A rare supramolecular assembly involving ion pairs of coordination
 complexes with a host--guest relationship: synthesis, crystal structure,
 photoluminescence and thermal study
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7415
_journal_paper_doi               10.1039/c2ce25916h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C46 H43 Cl Mn2 N6 O13'
_chemical_formula_weight         1032.37
_chemical_name_systematic
;
?
;
_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_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                 97.925(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.813(14)
_cell_length_b                   18.00(2)
_cell_length_c                   22.30(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4696(10)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1988)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28995
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Walker et al., Acta Cryst 1983 A39 158'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8625
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.1052
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details
w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+23.3283P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                6652
_reflns_number_total             8625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25916h.txt
_cod_data_source_block           1
_cod_original_cell_volume        4697(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7214809