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_4345563
_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            'C38 H33 Cl In N4 O3 P'
_chemical_formula_weight         774.92
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                86.087(4)
_cell_angle_beta                 78.858(4)
_cell_angle_gamma                88.057(4)
_cell_formula_units_Z            4
_cell_length_a                   12.995(3)
_cell_length_b                   16.152(4)
_cell_length_c                   16.714(4)
_cell_measurement_reflns_used    6370
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.20
_cell_volume                     3433.3(14)
_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 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29610
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.827
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         13429
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1080P)^2^+6.0205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7599
_reflns_number_total             13429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03160_si_002.cif
_cod_data_source_block           mInCl
_cod_original_cell_volume        3433.4(15)
_cod_database_code               4345563
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.847
_shelx_res_checksum              81990
_shelx_hkl_checksum              11497