Big ligands for stabilization of small functionalities in calcium chemistry.
Ruspic, Christian; Harder, Sjoerd; Inorganic chemistry 46 (2007) 10426–10433; doi:10.1021/ic701479r

data_4339426
_publ_section_title
;
 Big ligands for stabilization of small functionalities in calcium
 chemistry.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10426
_journal_page_last               10433
_journal_paper_doi               10.1021/ic701479r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C114 H159 Ca3 N9 O3'
_chemical_formula_weight         1823.74
_chemical_name_common            '[(DIPP-nacnac)CaCN.THF]3'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 109.0860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5335(3)
_cell_length_b                   27.9272(7)
_cell_length_c                   16.6225(4)
_cell_measurement_temperature    203(2)
_cell_volume                     5498.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            127997
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.202
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         20108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0665P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                15335
_reflns_number_total             20108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701479r-file003.cif
_cod_data_source_block           hasj71
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4339426