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_7046932
_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_formula_moiety         'C6 H8 Ca N2 O7'
_chemical_formula_sum            'C6 H8 Ca N2 O7'
_chemical_formula_weight         260.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                105.140(5)
_cell_angle_beta                 95.387(4)
_cell_angle_gamma                99.325(7)
_cell_formula_units_Z            2
_cell_length_a                   6.5656(8)
_cell_length_b                   8.5184(11)
_cell_length_c                   9.2413(10)
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.30
_cell_volume                     487.26(10)
_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 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Rigaku R-Axis II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4912
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             268.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2038
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.1905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                1852
_reflns_number_total             2038
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt02177e4.cif
_cod_data_source_block           Ca25pyzdc1
_cod_depositor_comments
'Adding full bibliography for 7046929--7046934.cif.'
_cod_original_cell_volume        487.26(11)
_cod_database_code               7046932