Metal-coordination-driven mixed ligand binding in supramolecular bisporphyrin tweezers
Sk Asif Ikbal; Avinash Dhamija; Sankar Prasad Rath; Chem.Commun. 51 (2015) 14107–; doi:10.1039/C5cc04882F

data_7117732
_publ_section_title
;
 Metal-coordination-driven mixed ligand binding in supramolecular
 bisporphyrin tweezers
;
_journal_name_full               Chem.Commun.
_journal_page_first              14107
_journal_paper_doi               10.1039/C5cc04882F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C177 H219 Cl3 Mg4 N26'
_chemical_formula_weight         2914.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-10 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                96.237(5)
_cell_angle_beta                 97.714(5)
_cell_angle_gamma                105.938(5)
_cell_formula_units_Z            1
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_cell_length_b                   16.029(5)
_cell_length_c                   19.255(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.5
_cell_volume                     4025(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean \w
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker SMART APEX'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
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_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26560
_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.134
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
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_refine_diff_density_max         1.533
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_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1440P)^2^+6.8498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                8837
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04882f2.cif
_cod_data_source_block           12octb
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_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.987
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_shelx_res_checksum              78399