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_4511207
_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         'C50 H28 Br4 Mo N5 O3'
_chemical_formula_sum            'C50 H28 Br4 Mo N5 O3'
_chemical_formula_weight         1162.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 110.2220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.6929(10)
_cell_length_b                   14.6788(4)
_cell_length_c                   22.6360(8)
_cell_measurement_reflns_used    6263
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      1.70
_cell_volume                     9257.9(5)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL-2013 (sheldrick, 2009)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1.0 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29482
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         1.701
_diffrn_source                   'Mo UmuS microsource'
_exptl_absorpt_coefficient_mu    3.784
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       plate
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
 Disordered crystallization solvent.
;
_refine_diff_density_max         1.425
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+8.6669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6263
_reflns_number_total             8175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500491c_si_001.cif
_cod_data_source_block           9
_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               4511207
_shelx_estimated_absorpt_t_min   0.396
_shelx_estimated_absorpt_t_max   0.703