Alkaline earth-based coordination polymers derived from a cyclotriphosphazene-functionalized hexacarboxylate
Ling, Yajing; Bai, Dongjie; Feng, Yunlong; He, Yabing; Journal of Solid State Chemistry 242 (2016) 47–54; doi:10.1016/j.jssc.2016.07.016

data_1561381
_publ_section_title
;
 Alkaline earth-based coordination polymers derived from a
 cyclotriphosphazene-functionalized hexacarboxylate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              47
_journal_page_last               54
_journal_paper_doi               10.1016/j.jssc.2016.07.016
_journal_volume                  242
_journal_year                    2016
_chemical_formula_sum            'C48 H38 Ca3 N5 O20 P3'
_chemical_formula_weight         1217.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.746(6)
_cell_angle_beta                 80.369(6)
_cell_angle_gamma                70.907(6)
_cell_formula_units_Z            2
_cell_length_a                   12.1364(14)
_cell_length_b                   15.2512(17)
_cell_length_c                   15.5919(17)
_cell_measurement_reflns_used    83163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2684.9(5)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX-II diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            83163
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.860
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         9480
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+4.1855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                8229
_reflns_number_total             9480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-242-47.CIF
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561381