Effect of atmosphere on solid-state amine-aldehyde condensations: gas-phase catalysts for solid-state transformations
Dominik Cincic; Ivana Brekalo; Branko Kaitner; Chem.Commun. 48 (2012) 11683–; doi:10.1039/c2cc36357g

data_7108625
_publ_section_title
;
 Effect of atmosphere on solid-state amine-aldehyde condensations:
 gas-phase catalysts for solid-state transformations
;
_journal_name_full               Chem.Commun.
_journal_page_first              11683
_journal_paper_doi               10.1039/c2cc36357g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C15 H13 N O5,H2 O'
_chemical_formula_sum            'C15 H15 N O6'
_chemical_formula_weight         305.28
_chemical_name_systematic
;
2-hydroxy-5-[N-(4-hydroxy-3-methoxybenzylidene)]aminobenzoate monohydrate
;
_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                 100.062(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0959(6)
_cell_length_b                   8.3683(4)
_cell_length_c                   14.7951(8)
_cell_measurement_temperature    295
_cell_volume                     1352.65(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7332
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                1847
_reflns_number_total             2932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36357g.txt
_cod_data_source_block           02
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7108625