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_7217127
_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         'C50 H28 I4 Mn N5 O2'
_chemical_formula_sum            'C50 H28 I4 Mn N5 O2'
_chemical_formula_weight         1293.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.626(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.108(2)
_cell_length_b                   9.5282(6)
_cell_length_c                   19.5702(13)
_cell_measurement_reflns_used    6230
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.34
_cell_volume                     5685.6(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1.0 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27103
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.7924
_exptl_absorpt_correction_T_min  0.5805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
 Severely disordered molecules of the dichloromethane crystallization
 solvent.
;
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+6.2452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                6230
_reflns_number_total             7061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01125b1.cif
_cod_data_source_block           gt32sq
_cod_depositor_comments
'Adding full bibliography for 7217126--7217127.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7217127