Supramolecular networks formation in crystals of 3-carboxybenzylphosphonic acid, its complexes and salts: from coordination bonds to weak intermolecular interactions
Dobrzyńska, Danuta; Kubiak, Joanna; Janczak, Jan; Zoń, Jerzy; RSC Advances 3 (2013) 23119–; doi:10.1039/c3ra44614j

data_7239305
_publ_section_title
;
 Supramolecular networks formation in crystals of
 3-carboxybenzylphosphonic acid, its complexes and salts: from
 coordination bonds to weak intermolecular interactions
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              23119
_journal_paper_doi               10.1039/c3ra44614j
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C8 H8 O5 P, 0.5(C10 H10 N2)'
_chemical_formula_sum            'C13 H13 N O5 P'
_chemical_formula_weight         294.21
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.14(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.995(5)
_cell_length_b                   11.763(2)
_cell_length_c                   9.2980(19)
_cell_measurement_reflns_used    1282
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.87
_cell_volume                     2500.6(9)
_computing_cell_refinement
;
CrysAlis Red, Version 171.32.6, Oxford Diffraction Poland, 2008
;
_computing_data_collection
;
CrysAlis CCD, Version 171.32.6, Oxford Diffraction Poland, 2008
;
_computing_data_reduction
;
CrysAlis Red, Version 171.32.6, Oxford Diffraction Poland, 2008
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16883
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9558
_exptl_absorpt_correction_T_min  0.9208
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis Red, Version 171.32.6, Oxford Diffraction Poland, 2008
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      1.56
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0488P)^2^+1.8994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2597
_reflns_number_total             3221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ra44614j.txt
_cod_data_source_block           COMP6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239305