Synthesis and Characterization of Crystalline Structures Based on Phenylboronate Ligands Bound to Alkaline Earth Cations
Marc Reinholdt; Jonas Croissant; Lidia Di Carlo; Dominique Granier; Philippe Gaveau; Sylvie Bégu; Jean-Marie Devoisselle; P. Hubert Mutin; Mark E. Smith; Christian Bonhomme; Christel Gervais; Arie van der Lee; Danielle Laurencin; Inorganic Chemistry 50 (2011) 7802–7810; doi:10.1021/ic200961a

data_4325936
_publ_contact_author_address
;
 Chemical Crystallography Laboratory,
 Department of Chemistry,
 University of Nowhere,
 Nowhere, NO1 4T, UK.
;
_publ_contact_author_email       dlaurenc@univ-montp2.fr
_publ_contact_author_name        'Danielle Laurencin'
_publ_section_title
;
 Synthesis and Characterization of Crystalline Structures Based on
 Phenylboronate Ligands Bound to Alkaline Earth Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7802
_journal_page_last               7810
_journal_paper_doi               10.1021/ic200961a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '(C6 H8 B O3)2 Ca'
_chemical_formula_sum            'C12 H16 B2 Ca O6'
_chemical_formula_weight         317.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             10-12-02
_audit_creation_method           TOPAS-A
_cell_angle_alpha                100.9843(12)
_cell_angle_beta                 93.4023(12)
_cell_angle_gamma                92.1888(13)
_cell_formula_units_Z            2
_cell_length_a                   5.8563(13)
_cell_length_b                   7.9937(18)
_cell_length_c                   15.6392(34)
_cell_measurement_temperature    293(2)
_cell_volume                     716.5(3)
_computing_cell_refinement       '<i>TOPAS Academic</i> (Coelho, 2007)'
_computing_data_reduction        '<i>DASH</i> (David <i>et al.</i>, 2006)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2009)'
_computing_structure_refinement  '<i>TOPAS Academic</i> (Coelho, 2007)'
_computing_structure_solution
;
<i>FOX</i> (Favre-Nicolin <i>et al.</i>, 2006)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type
;
three coaxial RPI powder diffractometer, vertical geometry
;
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.99987442
_diffrn_reflns_number            637
_diffrn_source                   'SLS-MS beamline'
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             332
_pd_char_colour                  white
_pd_char_particle_morphology     'tiny plates'
_pd_meas_2theta_range_inc        0.003757
_pd_meas_2theta_range_max        117.381118
_pd_meas_2theta_range_min        1.701828984
_pd_meas_number_of_points        30793
_pd_meas_scan_method             fixed
_pd_prep_temperature             293(2)
_pd_proc_2theta_range_inc        0.003757
_pd_proc_2theta_range_max        49.99921
_pd_proc_2theta_range_min        1.70183
_pd_proc_info_excluded_regions
;
Exclude { 50.0 110.0 }
;
_pd_proc_ls_background_function
;
Chebyshev polynomial with 26 terms
;
_pd_proc_ls_pref_orient_corr     '0.90224_0.00105, [2 -1 -1]'
_pd_proc_ls_profile_function
' modified Thompson-Cox-Hastings pseudo-Voigt (Young, 1993)'
_pd_proc_ls_prof_R_factor        0.03457
_pd_proc_ls_prof_wR_expected     0.00161
_pd_proc_ls_prof_wR_factor       0.01162
_pd_proc_number_of_points        12857
_pd_proc_wavelength              0.99987442
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.7
_pd_spec_size_thick              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   7.225
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     52
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/\s[Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic200961a_si_002.cif
_cod_data_source_block           ca
_cod_original_cell_volume        716.53(27)
_cod_database_code               4325936