Iodine-templated assembly of an In(iii) complex with a single-crystal-to-single-crystal transition
He, Yuan-Chun; Kan, Wei-Qiu; Guo, Jiao; Yang, Yan; Du, Peng; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 15 (2013) 7406–; doi:10.1039/c3ce41337c

data_7214569
_publ_section_title
;
 Iodine-templated assembly of an In(iii) complex with a
 single-crystal-to-single-crystal transition
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7406
_journal_paper_doi               10.1039/c3ce41337c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         (C42H22In4N6O26)(I2)(H2O)
_chemical_formula_sum            'C42 H24 I2 In4 N6 O27'
_chemical_formula_weight         1757.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0630(8)
_cell_length_b                   16.4850(9)
_cell_length_c                   19.0250(8)
_cell_measurement_reflns_used    6394
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1672
_cell_measurement_theta_min      3.2059
_cell_volume                     5037.8(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  0.6179
_exptl_absorpt_correction_T_min  0.5729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.381
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0690
_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^)+(0.0801P)^2^+100.8258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                3425
_reflns_number_total             4346
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41337c.txt
_cod_data_source_block           1
_cod_database_code               7214569