Structural Systematics and Topological Analysis of Coordination Polymers with Divalent Metals and a Glycine-Derived Tripodal Phosphonocarboxylate
Demadis, Konstantinos D.; Armakola, Eirini; Papathanasiou, Konstantinos E.; Mezei, Gellert; Kirillov, Alexander M.; Crystal Growth & Design 14 (2014) 5234–; doi:10.1021/cg501029b

data_4511886
_publ_section_title
;
 Structural Systematics and Topological Analysis of Coordination Polymers
 with Divalent Metals and a Glycine-Derived Tripodal Phosphonocarboxylate
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5234
_journal_paper_doi               10.1021/cg501029b
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C8 H18 Ba3.5 N2 O22 P4'
_chemical_formula_weight         1098.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                67.2550(10)
_cell_angle_beta                 74.3910(10)
_cell_angle_gamma                86.5950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3466(2)
_cell_length_b                   12.7982(3)
_cell_length_c                   13.2133(3)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      2.46
_cell_volume                     1402.13(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79726
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.565
_diffrn_reflns_theta_min         1.728
_exptl_absorpt_coefficient_mu    5.174
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5209
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.603
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         8547
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+1.7407P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7270
_reflns_number_total             8547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501029b_si_004.cif
_cod_data_source_block           BaBPMGLY
_cod_depositor_comments
'Adding full bibliography for 4511884--4511887.cif.'
_cod_original_formula_sum        'C8 H18 Ba3.50 N2 O22 P4'
_cod_database_code               4511886
_shelx_estimated_absorpt_t_min   0.244
_shelx_estimated_absorpt_t_max   0.926
_shelxl_version_number           2013-2
_shelx_res_checksum              10643
_shelx_hkl_checksum              33259