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_4511204
_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         'C51 H28 I5 Mo N4 O3'
_chemical_formula_sum            'C51 H28 I5 Mo N4 O3'
_chemical_formula_weight         1475.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_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
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_cell_angle_alpha                90
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_cell_length_c                   16.3223(4)
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_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      1.12
_cell_volume                     9660.1(5)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1.0 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_number            25154
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.142
_diffrn_reflns_theta_min         1.118
_diffrn_source                   'Mo ImuS microsource'
_exptl_absorpt_coefficient_mu    3.514
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
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_exptl_crystal_description       prism
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.119
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_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5257
_reflns_number_total             8589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500491c_si_001.cif
_cod_data_source_block           6
_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               4511204
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.678