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_4339425
_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            'C66 H98 Ca2 Cl2 N4 O2'
_chemical_formula_weight         1130.54
_chemical_name_common            (DIPP-nacnac)CaCl.(THF)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 94.150(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4227(13)
_cell_length_b                   12.1193(7)
_cell_length_c                   49.354(3)
_cell_measurement_temperature    203(2)
_cell_volume                     13376.7(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0991
_diffrn_reflns_av_sigmaI/netI    0.1084
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            44663
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.17
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.8918
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         10655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+2.2193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                6961
_reflns_number_total             10655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701479r-file004.cif
_cod_data_source_block           hasj73
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4339425