Hexakis{μ~2~-4-[2-(diisopropylamino)ethylamino]pent-3-en-2-onato-κ^3^<i>N</i>,<i>O</i>:<i>O</i>}tricalcium(II) hexane solvate
P. Richard; M. Eleter; L. G. Hubert-Pfalzgraf; S. Daniele; Acta Crystallographica Section E 63 (2007) m2049–m2050; doi:10.1107/S1600536807031789

data_2214616
_publ_section_title
;Hexakis{\m~2~-4-[2-(diisopropylamino)ethylamino]pent-3-en-2-onato-\k^3^<i>N</i>,<i>O</i>:<i>O</i>}tricalcium(II)
 hexane solvate
;
_journal_coeditor_code           DN2209
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2049
_journal_page_last               m2050
_journal_paper_doi               10.1107/S1600536807031789
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ca3 (C13 H25 N2 O)6], C6 H14'
_chemical_formula_moiety         'C78 H150 Ca3 N12 O6, C6 H14'
_chemical_formula_sum            'C84 H164 Ca3 N12 O6'
_chemical_formula_weight         1558.51
_chemical_name_systematic
;
Hexakis{\m~2~-4-[2-(diisopropylamino)ethylamino]pent-3-en-2-onato-
\k^3^N,<i>O</i>:<i>O</i>}tricalcium(II) hexane solvate
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.1444(3)
_cell_length_b                   15.3089(2)
_cell_length_c                   26.6679(5)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1
_cell_volume                     9419.7(3)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19153
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         10664
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+5.2682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                8196
_reflns_number_total             10664
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            dn2209.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214616
_cod_database_fobs_code          2214616