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_7239300
_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 H9 O5 P'
_chemical_formula_sum            'C8 H9 O5 P'
_chemical_formula_weight         216.12
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.12(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4760(11)
_cell_length_b                   5.2150(10)
_cell_length_c                   33.117(7)
_cell_measurement_reflns_used    3845
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      3.70
_cell_volume                     943.3(3)
_computing_cell_refinement
;
Oxford Diffraction Poland, CrysAlis Red, Version 171.32.6, 2008
;
_computing_data_collection
;
Oxford Diffraction Poland, CrysAlis CCD, Version 171.32.6, 2008
;
_computing_data_reduction
;
Oxford Diffraction Poland, CrysAlis Red, Version 171.32.6, 2008
;
_computing_molecular_graphics
;
Brandenburg & Putz, DIAMOND Version 3.0, Crystal Impact GbR,
Bonn, Germany, (2006)
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            11944
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9261
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland, CrysAlis Red, Version 171.32.6, 2008
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      1.52
_exptl_crystal_density_method    floatation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0403P)^2^+0.1514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                1791
_reflns_number_total             2479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ra44614j.txt
_cod_data_source_block           COMP1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239300