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_4111108
_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            'C45 H55 Ca N2 O2'
_chemical_formula_weight         695.99
_chemical_name_common            DIPPnacnacCaOH-OCPh2
_chemical_name_systematic
;
 ?
;
_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                94.7760(10)
_cell_angle_beta                 111.0660(10)
_cell_angle_gamma                116.4280(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7720(3)
_cell_length_b                   13.1364(3)
_cell_length_c                   14.9127(4)
_cell_measurement_temperature    183(2)
_cell_volume                     2000.27(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71071
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            120357
_diffrn_reflns_theta_full        37.31
_diffrn_reflns_theta_max         37.31
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.9090
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         19058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.2568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                15378
_reflns_number_total             19058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065631tsi20060803_014912.cif
_cod_data_source_block           hasj34
_cod_original_cell_volume        2000.27(8)
_cod_database_code               4111108