An Unusual Three-Dimensional Coordination Network Formed by Parallel Polycatenation of Two-Fold Interpenetrated (6,3) Layers Based on a Novel Three-Connecting Ligand
Banfi, Stefano; Carlucci, Lucia; Caruso, Enrico; Ciani, Gianfranco; Proserpio, Davide M.; Crystal Growth & Design 4 (2004) 29–; doi:10.1021/cg0341454

data_4505298
_publ_section_title
;
 An Unusual Three-Dimensional Coordination Network Formed by Parallel
 Polycatenation of Two-Fold Interpenetrated (6,3) Layers Based on a Novel
 Three-Connecting Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              29
_journal_paper_doi               10.1021/cg0341454
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C33 H27 N3 O3'
_chemical_formula_weight         513.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.632(4)
_cell_length_b                   10.470(2)
_cell_length_c                   17.549(4)
_cell_measurement_reflns_used    432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.
_cell_measurement_theta_min      3.
_cell_volume                     2780.1(11)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       SMART
_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  0.1610
_diffrn_reflns_av_sigmaI/netI    0.1378
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20917
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        6
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_obs          0.0906
_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^)+(0.1564P)^2^+3.1892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3204
_refine_ls_wR_factor_obs         0.2350
_reflns_number_observed          1591
_reflns_number_total             3379
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg0341454si20030717_075224.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n (14)'
_cod_database_code               4505298
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        43