The effects of halogen bonding and molecular design on the self-assembly of coordination polymers of Mn(iii)-tetraarylporphyrin with axial bridging ligands
Nandi, Goutam; Goldberg, Israel; CrystEngComm 16 (2014) 8327–; doi:10.1039/C4CE01125B

data_7217126
_publ_section_title
;
 The effects of halogen bonding and molecular design on the self-assembly
 of coordination polymers of Mn(iii)-tetraarylporphyrin with axial
 bridging ligands
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8327
_journal_paper_doi               10.1039/C4CE01125B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C49 H27 I4 Mn N6 O2'
_chemical_formula_sum            'C49 H27 I4 Mn N6 O2'
_chemical_formula_weight         1294.31
_space_group_IT_number           1
_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                83.256(2)
_cell_angle_beta                 72.321(2)
_cell_angle_gamma                84.057(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9158(3)
_cell_length_b                   11.1440(4)
_cell_length_c                   14.0968(6)
_cell_measurement_reflns_used    8954
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      1.84
_cell_volume                     1321.83(9)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. \f and \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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22514
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;

 Disordered dichloromethane crystallization solvent.
;
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10572
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.2426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                8954
_reflns_number_total             10572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01125b1.cif
_cod_data_source_block           gt333sq
_cod_depositor_comments
'Adding full bibliography for 7217126--7217127.cif.'
_cod_database_code               7217126