Coordination polymers from alkaline-earth nodes and pyrazine carboxylate linkers.
Tang, Yiwen; Soares, Alexandre Cavaco; Ferbinteanu, Marilena; Gao, Yuan; Rothenberg, Gadi; Tanase, Stefania; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10071–10079; doi:10.1039/c8dt02177e

data_7046929
_publ_section_title
;
 Coordination polymers from alkaline-earth nodes and pyrazine carboxylate
 linkers.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10071
_journal_page_last               10079
_journal_paper_doi               10.1039/c8dt02177e
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C12 H16 N4 O18 Sr2'
_chemical_formula_sum            'C12 H16 N4 O18 Sr2'
_chemical_formula_weight         679.51
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-06-29 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                73.814(5)
_cell_angle_beta                 80.723(6)
_cell_angle_gamma                75.136(5)
_cell_formula_units_Z            1
_cell_length_a                   6.2281(2)
_cell_length_b                   9.4499(4)
_cell_length_c                   10.6160(7)
_cell_measurement_reflns_used    8384
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.40
_cell_volume                     577.24(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8952
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.470
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         3.400
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2126 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0642P)^2^+1.3262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                4465
_reflns_number_total             4760
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt02177e4.cif
_cod_data_source_block           Sr25pyzdc
_cod_depositor_comments
'Adding full bibliography for 7046929--7046934.cif.'
_cod_database_code               7046929