Crystallization of chloroindium(iii)octaethylporphyrin into a clamshell motif to engulf guest molecules
Garcia, Thelma Y.; Olmstead, Marilyn M.; Fettinger, James C.; Balch, Alan L.; CrystEngComm 12 (2010) 866–; doi:10.1039/b911180h

data_7211625
_publ_section_title
;
 Crystallization of chloroindium(iii)octaethylporphyrin into a clamshell
 motif to engulf guest molecules
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              866
_journal_paper_doi               10.1039/b911180h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C36 H44 Cl In N4, 1.5(C6 H6)'
_chemical_formula_sum            'C45 H53 Cl In N4'
_chemical_formula_weight         800.18
_chemical_name_common
Chloro(2,3,7,8,12,13,17,18-octaethylporphyrinato)indium(iii)
_chemical_name_systematic
;
Chloro(2,3,7,8,12,13,17,18-octaethylporphyrinato)indium(III)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6573(8)
_cell_length_b                   19.1375(11)
_cell_length_c                   15.2740(9)
_cell_measurement_reflns_used    5071
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.42
_cell_volume                     3943.4(4)
_computing_cell_refinement       'SAINT 7.16 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'SAINT 7.16 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       \w
_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  0.1033
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46377
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+10.1886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                6040
_reflns_number_total             9783
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b911180h.txt
_cod_data_source_block           tg03
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7211625