Multitopic Ligand Design: A Concept for Single-Source Precursors
Fabienne Gschwind; Olha Sereda; Katharina M. Fromm; Inorganic Chemistry 48 (2009) 10535–10547; doi:10.1021/ic9009064

data_4303550
_publ_section_title
;
Multitopic Ligand Design: A Concept for Single-Source Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10535
_journal_page_last               10547
_journal_paper_doi               10.1021/ic9009064
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H30 Ca N2 O10, I2, 2(C H Cl3)'
_chemical_formula_sum            'C22 H32 Ca Cl6 I2 N2 O10'
_chemical_formula_weight         991.08
_chemical_name_common
;
nicotinic acid tetra ethylene glycol calcium iodide trihydrate
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.306(3)
_cell_length_b                   10.524(2)
_cell_length_c                   22.164(4)
_cell_measurement_reflns_used    19922
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      1.54
_cell_volume                     3802.3(12)
_computing_cell_refinement       Xred
_computing_data_collection       Stoe
_computing_data_reduction        Xred
_computing_molecular_graphics    Diamond
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '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  0.1422
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14362
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+22.5354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                3602
_reflns_number_total             4941
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic9009064_si_001_1.cif
_cod_data_source_block           ca
_cod_original_cell_volume        3802.3(13)
_cod_database_code               4303550