Exploring Supramolecular Self-Assembly of Metalloporphyrin Tectons by Halogen Bonding. 2
Nandi, Goutam; Titi, Hatem M.; Goldberg, Israel; Crystal Growth & Design 14 (2014) 3557–; doi:10.1021/cg500491c

data_4511203
_publ_section_title
;
 Exploring Supramolecular Self-Assembly of Metalloporphyrin Tectons by
 Halogen Bonding. 2
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3557
_journal_paper_doi               10.1021/cg500491c
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C49 H27 I4 Mo N6 O3'
_chemical_formula_sum            'C49 H27 I4 Mo N6 O3'
_chemical_formula_weight         1351.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                75.395(2)
_cell_angle_beta                 71.085(2)
_cell_angle_gamma                87.063(2)
_cell_formula_units_Z            4
_cell_length_a                   15.8194(5)
_cell_length_b                   16.4413(5)
_cell_length_c                   22.4957(8)
_cell_measurement_reflns_used    16249
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      0.99
_cell_volume                     5353.2(3)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2013 (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 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81370
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         0.988
_diffrn_source                   'Mo ImuS source'
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       plate
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.320
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.259
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         21809
_refine_ls_number_restraints     379
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+2.6782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16249
_reflns_number_total             21809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500491c_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;Adding full bibliography for 4511199--4511209.cif.

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4511203
_shelx_estimated_absorpt_t_min   0.491
_shelx_estimated_absorpt_t_max   0.781