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_7239301
_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         'C16 H22 Ca O13 P2'
_chemical_formula_sum            'C16 H22 Ca O13 P2'
_chemical_formula_weight         524.36
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 95.46(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6389(22)
_cell_length_b                   7.1141(12)
_cell_length_c                   9.1040(17)
_cell_measurement_reflns_used    2521
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.86
_cell_volume                     1072.8(3)
_computing_cell_refinement
;
CrysAlis Red, Ver. 171.32.6, Oxford Diffraction, 2008
;
_computing_data_collection
;
CrysAlis CCD, Ver. 171.32.6, Oxford Diffraction, 2008
;
_computing_data_reduction
;
CrysAlis Red, Ver. 171.32.6, Oxford Diffraction, 2008
;
_computing_molecular_graphics
;
Diamond Version 3.0, (Brandenburg & Putz, 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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13864
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.8411
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis Red, Ver. 171.32.6, Oxford Diffraction, 2008
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      1.62
_exptl_crystal_density_method    floatation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                1604
_reflns_number_total             2682
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ra44614j.txt
_cod_data_source_block           COMP2
_cod_original_cell_volume        1072.8(4)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7239301