Extracting structural trends from systematic variation of phosphonate/phosphonate monoester coordination polymers
Gelfand, Benjamin S.; Taylor, Jared M.; Shimizu, George K. H.; CrystEngComm  (2017) –; doi:10.1039/C7CE00579B

data_7228450
_publ_section_title
;
 Extracting structural trends from systematic variation of
 phosphonate/phosphonate monoester coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00579B
_journal_year                    2017
_chemical_formula_moiety         'C9 H11 Ba O6 P2, 2(C1.50 H3.50)'
_chemical_formula_sum            'C12 H18 Ba O6 P2'
_chemical_formula_weight         457.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-12 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.457(5)
_cell_length_b                   6.0072(12)
_cell_length_c                   21.021(4)
_cell_measurement_reflns_used    1758
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.754
_cell_volume                     3340.9(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       -32
_diffrn_reflns_limit_h_min       32
_diffrn_reflns_limit_k_max       -7
_diffrn_reflns_limit_k_min       7
_diffrn_reflns_limit_l_max       -26
_diffrn_reflns_limit_l_min       26
_diffrn_reflns_number            1755
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.080
_exptl_absorpt_coefficient_mu    2.590
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1792
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.842
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1755
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0744P)^2^+106.5180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1455
_reflns_number_total             1755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00579b1.cif
_cod_data_source_block           3
_cod_original_cell_volume        3340.9(12)
_cod_database_code               7228450
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              54460
_solvent_exptl_crystal_recrystallization_method 'Water, acetone'