Synthesis, Structural Characterization, and Theoretical Studies of Complexes of Magnesium and Calcium with Gallium Heterocycles
Jones, Cameron; Mills, David P.; Platts, Jamie A.; Rose, Richard P.; Inorganic Chemistry 45 (2006) 3146–3148; doi:10.1021/ic060136j

data_4332233
_publ_section_title
;
 Synthesis, Structural Characterization, and Theoretical Studies of
 Complexes of Magnesium and Calcium with Gallium Heterocycles
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3146
_journal_page_last               3148
_journal_paper_doi               10.1021/ic060136j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C68 H104 Ca Ga2 N4 O4'
_chemical_formula_weight         1221.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_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                 94.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.191(3)
_cell_length_b                   18.529(4)
_cell_length_c                   14.323(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3489.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20385
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0009(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7006
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0717P)^2^+3.5275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                5321
_reflns_number_total             7006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060136jsup2.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        3489.5(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4332233