Gallium(III) and Indium(III) Complexes with meso-Monophosphorylated Porphyrins: Synthesis and Structure. A First Example of Dimers Formed by the Self-Assembly of meso-Porphyrinylphosphonic Acid Monoester.
Enakieva, Yulia Yu; Volostnykh, Marina V.; Nefedov, Sergey E.; Kirakosyan, Gayane A.; Gorbunova, Yulia G.; Tsivadze, Aslan Yu; Bessmertnykh-Lemeune, Alla G; Stern, Christine; Guilard, Roger; Inorganic chemistry 56 (2017) 3055–3070; doi:10.1021/acs.inorgchem.6b03160

data_4345562
_publ_section_title
;
 Gallium(III) and Indium(III) Complexes with meso-Monophosphorylated
 Porphyrins: Synthesis and Structure. A First Example of Dimers Formed by
 the Self-Assembly of meso-Porphyrinylphosphonic Acid Monoester.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3055
_journal_page_last               3070
_journal_paper_doi               10.1021/acs.inorgchem.6b03160
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C82 H70 Cl8 In2 N8 O14 P2'
_chemical_formula_weight         1966.64
_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
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 114.435(6)
_cell_angle_gamma                90.425(7)
_cell_formula_units_Z            1
_cell_length_a                   12.878(5)
_cell_length_b                   12.999(5)
_cell_length_c                   14.300(6)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1529
_diffrn_reflns_av_unetI/netI     0.2740
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       prizm
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.2159
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.2147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4108
_reflns_number_total             10341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03160_si_003.cif
_cod_data_source_block           dimInCl
_cod_original_cell_volume        2152.1(16)
_cod_database_code               4345562
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              662
_shelx_hkl_checksum              86161
_shelx_fab_checksum              73990