Addressing the chemical sorcery of "GaI": benefits of solid-state analysis aiding in the synthesis of P→Ga coordination compounds.
Malbrecht, Brian J.; Dube, Jonathan W.; Willans, Mathew J.; Ragogna, Paul J.; Inorganic chemistry 53 (2014) 9644–9656; doi:10.1021/ic501139w

data_4341074
_publ_section_title
;
 Addressing the chemical sorcery of &quot;GaI&quot;: benefits of
 solid-state analysis aiding in the synthesis of P\\rightarrow Ga
 coordination compounds.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9644
_journal_page_last               9656
_journal_paper_doi               10.1021/ic501139w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C52 H84 B2 Ga2 I2 P4, 2.5(C6 H6)'
_chemical_formula_sum            'C67 H99 B2 Ga2 I2 P4'
_chemical_formula_weight         1443.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.284(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4865(9)
_cell_length_b                   29.148(2)
_cell_length_c                   22.9354(18)
_cell_measurement_reflns_used    5086
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.28
_cell_volume                     6897.8(9)
_computing_cell_refinement       SAINT
_computing_data_collection       'APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  cif_to_tables
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_sigmaI/netI    0.1913
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60725
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.8124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.047
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_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.706
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                6331
_reflns_number_total             13067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501139w_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4341072--4341075.cif.'
_cod_original_cell_volume        6897.7(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4341074