Synthesis and molecular structures of phenylamides of magnesium, calcium, strontium, and barium‒from molecular to polymeric structures.
Gärtner, Martin; Görls, Helmar; Westerhausen, Matthias; Inorganic chemistry 46 (2007) 7678–7683; doi:10.1021/ic7010524

data_4338860
_publ_section_title
;
 Synthesis and molecular structures of phenylamides of magnesium, calcium,
 strontium, and barium--from molecular to polymeric structures.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7678
_journal_page_last               7683
_journal_paper_doi               10.1021/ic7010524
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C41 H58 Ba2 N4 O4.25'
_chemical_formula_weight         949.59
_chemical_name_systematic
; 
 ? 
;
_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                99.935(3)
_cell_angle_beta                 103.939(3)
_cell_angle_gamma                98.784(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0064(7)
_cell_length_b                   14.4655(7)
_cell_length_c                   14.7707(9)
_cell_measurement_temperature    183(2)
_cell_volume                     2401.3(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15850
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.8005
_exptl_absorpt_correction_T_min  0.7594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         10604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0819P)^2^+4.7363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                7254
_reflns_number_total             10604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7010524-file002.cif
_cod_data_source_block           FO3084
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338860