2D and 3D mixed M<sup>II</sup>/Cu<sup>II</sup> metal-organic frameworks (M = Ca and Sr) with N,N'-2,6-pyridinebis(oxamate) and oxalate: preparation and magneto-structural study.
Fernandes, Tamires S.; Melo, Wanessa D. C.; Kalinke, Lucas H. G.; Rabelo, Renato; Valdo, Ana K.; da Silva, Cameron C.; Martins, Felipe T.; Amorós, Pedro; Lloret, Francesc; Julve, Miguel; Cangussu, Danielle; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11539–11553; doi:10.1039/c8dt01686k

data_7047217
_publ_section_title
;
 2D and 3D mixed M<sup>II</sup>/Cu<sup>II</sup> metal-organic frameworks
 (M = Ca and Sr) with N,N'-2,6-pyridinebis(oxamate) and oxalate:
 preparation and magneto-structural study.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11539
_journal_page_last               11553
_journal_paper_doi               10.1039/c8dt01686k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C38 H69 Cu4 N12 O56.5 Sr4.5'
_chemical_formula_weight         2246.54
_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-2014/7
_audit_update_record
;
2018-06-28 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                79.244(2)
_cell_angle_beta                 87.2880(10)
_cell_angle_gamma                77.0270(10)
_cell_formula_units_Z            1
_cell_length_a                   6.26030(10)
_cell_length_b                   13.1593(3)
_cell_length_c                   24.1169(6)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.56
_cell_volume                     1902.02(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_molecular_graphics
;
ORTEPIII (Farrugia, 2012), Mercury (Macrae, 2008)
;
_computing_publication_material
;
SHELXL-2014/7 (Sheldrick, 2015), WinGX (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29169
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         1.615
_exptl_absorpt_coefficient_mu    4.347
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.944
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0607P)^2^+5.0635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5928
_reflns_number_total             6935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01686k2.cif
_cod_data_source_block           Cu2L2Srox
_cod_depositor_comments
'Adding full bibliography for 7047216--7047218.cif.'
_cod_original_formula_sum        'C38 H69 Cu4 N12 O56.50 Sr4.50'
_cod_database_code               7047217
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68252