<i>trans</i>-Tetraaquabis{(<i>E</i>)-2-cyano-1-[(ethoxycarbonyl)methylsulfanyl]-2-(1-naphthylaminocarbonyl)ethene-1-thiolato}calcium(II) diethyl ether disolvate
Elgemeie, Galal H.; Fathy, Nahed M.; Shaarawi, Sayed; Jones, Peter G.; Acta Crystallographica Section E 66 (2010) m554–m555; doi:10.1107/S1600536810013024

data_2225771
_publ_section_title
;
 <i>trans</i>-Tetraaquabis{(<i>E</i>)-2-cyano-1-[(ethoxycarbonyl)methylsulfanyl]-2-(1-naphthylaminocarbonyl)ethene-1-thiolato}calcium(II)
 diethyl ether disolvate
;
_journal_coeditor_code           BT5223
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m554
_journal_page_last               m555
_journal_paper_doi               10.1107/S1600536810013024
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ca (C18 H15 N2 O3 S2) (H2 O)4], 2C4 H10 O'
_chemical_formula_moiety         'C36 H38 Ca N4 O10 S4, 2(C4 H10 O)'
_chemical_formula_sum            'C44 H58 Ca N4 O12 S4'
_chemical_formula_weight         1003.26
_chemical_melting_point_gt       479
_chemical_melting_point_lt       481
_chemical_name_systematic
;
<i>trans</i>-tetraaquabis{(<i>E</i>)-2-cyano-1-
[(ethoxycarbonyl)methylsulfanyl]-2-(1-naphthylaminocarbonyl)ethene-1-
thiolato}calcium(II) diethyl ether disolvate
;
_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                103.692(4)
_cell_angle_beta                 99.963(4)
_cell_angle_gamma                101.609(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8665(3)
_cell_length_b                   12.4361(5)
_cell_length_c                   13.8045(6)
_cell_measurement_reflns_used    11577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7983
_cell_measurement_theta_min      2.6396
_cell_volume                     1250.24(10)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26853
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular tablet'
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                4941
_reflns_number_total             6443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5223.cif
_cod_data_source_block           I
_cod_original_cell_volume        1250.24(9)
_cod_database_code               2225771
_cod_database_fobs_code          2225771