Aminotroponiminate calcium and strontium complexes
Datta, Simmi; Gamer, Michael T.; Roesky, Peter W.; Dalton Transactions  (2008) 2839–2843; doi:10.1039/b719552d

data_7003777
_publ_section_title
;
 Aminotroponiminate calcium and strontium complexes
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              2839
_journal_page_last               2843
_journal_paper_doi               10.1039/b719552d
_journal_year                    2008
_chemical_formula_moiety         'C25 H43 Ca I N2 O3'
_chemical_formula_sum            'C25 H43 Ca I N2 O3'
_chemical_formula_weight         586.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             07-08-06
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                69.776(5)
_cell_angle_beta                 81.096(5)
_cell_angle_gamma                88.200(5)
_cell_formula_units_Z            4
_cell_length_a                   10.4679(7)
_cell_length_b                   15.1307(10)
_cell_length_c                   19.5790(14)
_cell_measurement_reflns_used    16235
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.70
_cell_volume                     2874.0(4)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21744
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                7248
_reflns_number_total             10113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719552d.txt
_cod_data_source_block           1
_cod_original_cell_volume        2874.0(3)
_cod_database_code               7003777