Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization
Rood, Jeffrey A.; Huttenstine, Ashley L.; Schmidt, Zachery A.; White, Michael R.; Oliver, Allen G.; Acta Crystallographica Section B 70 (2014) 602–607; doi:10.1107/S2052520614004247

data_2105872
_publ_section_title
;
 Linear alkaline earth metal phosphinate coordination polymers: synthesis
 and structural characterization
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              602
_journal_page_last               607
_journal_paper_doi               10.1107/S2052520614004247
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         '2(C12 H10 O2 P), 2(C3 H7 N O), Sr'
_chemical_formula_sum            'C30 H34 N2 O6 P2 Sr'
_chemical_formula_weight         668.15
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 97.635(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7098(17)
_cell_length_b                   5.8964(10)
_cell_length_c                   26.165(5)
_cell_measurement_reflns_used    4537
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.68
_cell_volume                     1484.7(5)
_computing_cell_refinement       'Bruker SAINT v7.60A'
_computing_data_collection       'Bruker APEX2 v2010.3.0'
_computing_data_reduction        'Bruker SAINT v7.60A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  SHELXL-2012
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15927
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         28.945
_diffrn_reflns_theta_min         2.685
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0296P)^2^+0.9012P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                2425
_reflns_number_total             3020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ry5058sup1.cif
_cod_data_source_block           etc013
_cod_original_cell_volume        1484.8(4)
_cod_database_code               2105872
_cod_database_fobs_code          2105872
_shelx_estimated_absorpt_t_min   0.92
_shelx_estimated_absorpt_t_max   0.94