Hydrothermal syntheses and characterization of phenyl- and benzyl-phosphonates and ethylene- and propylene-diphosphonates of cobalt(II), ACo(O3PR)2·xH2O and ACo(O3P-R-PO3)·2H2O (A = Ca, Sr, Ba; R = Ph, CH2Ph, -CH2CH2-, -CH2CH2CH2-)
Elias Jesu Packiam, D.; Vidyasagar, Kanamaluru; Journal of Solid State Chemistry 268 (2018) 115–122; doi:10.1016/j.jssc.2018.08.031

data_1560742
_publ_section_title
;
 Hydrothermal syntheses and characterization of phenyl- and
 benzyl-phosphonates and ethylene- and propylene-diphosphonates of
 cobalt(II), ACo(O3PR)2&#x00B7;xH2O and ACo(O3P-R-PO3)&#x00B7;2H2O (A =
 Ca, Sr, Ba; R = Ph, CH2Ph, -CH2CH2-, -CH2CH2CH2-)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              115
_journal_page_last               122
_journal_paper_doi               10.1016/j.jssc.2018.08.031
_journal_volume                  268
_journal_year                    2018
_chemical_formula_moiety         'C12 H14 Ba Co O8 P2'
_chemical_formula_sum            'C12 H14 Ba Co O8 P2'
_chemical_formula_weight         544.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.703(7)
_cell_angle_beta                 93.394(7)
_cell_angle_gamma                90.035(7)
_cell_formula_units_Z            4
_cell_length_a                   8.8912(11)
_cell_length_b                   13.8502(16)
_cell_length_c                   14.233(2)
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.34
_cell_measurement_theta_min      2.72
_cell_volume                     1748.9(4)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32038
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.471
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         4.884
_refine_diff_density_min         -3.724
_refine_diff_density_rms         0.320
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         32038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1262P)^2^+9.8886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2103
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24646
_reflns_number_total             32038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           PCOD_3
_cod_database_code               1560742
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.629
_shelx_res_checksum              34835
_shelx_hkl_checksum              87303