Cadmium phenylphosphonates: preparation, characterisation and in situ investigation
Wilke, Manuel; Batzdorf, Lisa; Fischer, Franziska; Rademann, Klaus; Emmerling, Franziska; RSC Adv.  (2016) –; doi:10.1039/C6RA01080F

data_7224708
_publ_section_title
;
 Cadmium phenylphosphonates: preparation, characterisation and in situ
 investigation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA01080F
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C18 H19 Cd O9 P3'
_chemical_formula_sum            'C18 H19 Cd O9 P3'
_chemical_formula_weight         584.64
_chemical_name_systematic        Cadmiumtriphenylphosphonate
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.123(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7328(9)
_cell_length_b                   24.849(4)
_cell_length_c                   14.405(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2051.7(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'D8 Discover, Bruker AXS'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_av_unetI/netI     0.0018
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.572
_diffrn_reflns_theta_max         87.700
_diffrn_reflns_theta_min         3.544
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.212
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       powder
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_pd_proc_2theta_range_inc        0.009
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_min        4.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_prof_wR_factor       4.16
_pd_proc_number_of_points        21236
_pd_spec_mounting                '0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.015
_refine_ls_goodness_of_fit_all   4.00
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0053
_refine_ls_R_factor_gt           0.0053
_refine_ls_R_I_factor            2.084
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4685
_reflns_number_total             4689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra01080f2.cif
_cod_data_source_block           mw-d43_final_p
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7224708