Synthesis, Structure, and Thiolysis Reactions of Pyridine Soluble Alkaline Earth and Yttrium Thiolates
Andrew P. Purdy; Alan D. Berry; Clifford F. George; Inorganic Chemistry 36 (1997) 3370–3375; doi:10.1021/ic970045+

data_4327702
_publ_section_title
;
 Synthesis, Structure, and Thiolysis Reactions of Pyridine Soluble
 Alkaline Earth and Yttrium Thiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3370
_journal_page_last               3375
_journal_paper_doi               10.1021/ic970045+
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'Sr(NH2)2 + 2HSCEt3 in pyridine'
_chemical_formula_moiety         '(Sr 2+), (Et3CS -)2, (C5H5N), (NH3)'
_chemical_formula_structural     (Sr(SCEt3)2(C5H5N)(NH3))n
_chemical_formula_sum            'C19 H38 N2 S2 Sr'
_chemical_formula_weight         446.25
_chemical_name_common            'strontium-t-heptylthiolate pyridine ammonia'
_chemical_name_systematic
;
 strontium, bis(3-ethyl-3-pentanethiolato-) pyridine, ammonia complex, 
 homopolymer
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.879(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3317(15)
_cell_length_b                   20.316(2)
_cell_length_c                   13.0241(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      7.1
_cell_volume                     2407.0(5)
_computing_cell_refinement       'Siemens Xscans'
_computing_data_collection       'Siemens Xscans'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.1367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3453
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        5.84
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.29
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   'semi empirical \Y scans (xprep,Siemens,94)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.113
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_obs          0.0663
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+5.4099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1227
_refine_ls_wR_factor_obs         0.0947
_reflns_number_observed          1737
_reflns_number_total             3124
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9700452B_1.cif
_cod_data_source_block
strontium-t-heptylthiolate_pyridine_ammonia_complex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+5.4099P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0104P)^2^+5.4099P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2407.1(5)
_cod_database_code               4327702