A Well-Defined Hydrocarbon-Soluble Calcium Hydroxide: Synthesis, Structure, and Reactivity
Christian Ruspic; Sharanappa Nembenna; Anja Hofmeister; Jörg Magull; Sjoerd Harder; Herbert W. Roesky; Journal of the American Chemical Society 128 (2006) 15000–15004; doi:10.1021/ja065631t

data_4111107
_publ_section_title
;
 A Well-Defined Hydrocarbon-Soluble Calcium Hydroxide: Synthesis,
 Structure, and Reactivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15000
_journal_page_last               15004
_journal_paper_doi               10.1021/ja065631t
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C73 H108 Ca2 N4 O4'
_chemical_formula_weight         1185.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.423(6)
_cell_angle_beta                 113.730(5)
_cell_angle_gamma                110.982(6)
_cell_formula_units_Z            1
_cell_length_a                   12.6659(9)
_cell_length_b                   12.7083(9)
_cell_length_c                   13.2977(10)
_cell_measurement_temperature    133(2)
_cell_volume                     1720.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1115
_diffrn_reflns_av_sigmaI/netI    0.1271
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23691
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.215
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             646
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3120
_reflns_number_total             5409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065631tsi20060803_014851.cif
_cod_data_source_block           sn128
_cod_original_cell_volume        1720.6(2)
_cod_database_code               4111107