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_4111109
_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            'C66 H100 Ca2 N4 O4'
_chemical_formula_weight         1093.66
_chemical_melting_point          548
_chemical_name_common            DIPP-nacnacCaOH
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.850(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.190(5)
_cell_length_b                   12.5951(13)
_cell_length_c                   22.291(2)
_cell_measurement_temperature    183(2)
_cell_volume                     13191(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            135534
_diffrn_reflns_theta_full        29.81
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.219
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             4768
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         18675
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+6.2847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                12469
_reflns_number_total             18675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065631tsi20060810_030702.cif
_cod_data_source_block           hasj25
_cod_database_code               4111109