Variation of Structures of Coordination Polymers of Ca(II), Sr(II), and Ba(II) with a Tripodal Ligand: Synthesis, Structural, and Gas Adsorption Studies
Neogi, Subhadip; Navarro, Jorge A. R.; Bharadwaj, Parimal K.; Crystal Growth & Design 8 (2008) 1554–; doi:10.1021/cg700822y

data_4503230
_publ_section_title
;
 Variation of Structures of Coordination Polymers of Ca(II), Sr(II), and
 Ba(II) with a Tripodal Ligand: Synthesis, Structural, and Gas Adsorption
 Studies
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1554
_journal_paper_doi               10.1021/cg700822y
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C27 H31 Ba N O12'
_chemical_formula_sum            'C27 H31 Ba N O12'
_chemical_formula_weight         698.87
_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                67.482(3)
_cell_angle_beta                 80.635(5)
_cell_angle_gamma                86.437(5)
_cell_formula_units_Z            2
_cell_length_a                   10.053(5)
_cell_length_b                   11.411(4)
_cell_length_c                   13.223(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     1382.6(10)
_computing_cell_refinement       SAINT6.45(Bruker,2003)
_computing_data_collection       SMART5.628(Bruker,2003)
_computing_data_reduction        SAINT6.45(Bruker,2003)
_computing_molecular_graphics    Diamond2.1
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  BrukerSMARTAPEX
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9223
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.8402
_exptl_absorpt_correction_T_min  0.7950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS2.10(Bruker2003)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangularparallelepiped
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.673
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    assigned
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                3676
_reflns_number_total             6572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700822y-file002.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '293(1)K' was changed to
'293.0(10)' - the value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1382.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503230