A 3-D coordination network constructed from an angular bis-oxamato tecton and calcium ions
Allão Cassaro, Rafael A.; Resende, Jackson A. L. C.; Santos Jr., Sauli; Sorace, Lorenzo; Andruh, Marius; Vaz, Maria G. F.; CrystEngComm 15 (2013) 8422–; doi:10.1039/c3ce41376d

data_7211176
_publ_section_title
;
 A 3-D coordination network constructed from an angular bis-oxamato tecton
 and calcium ions
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8422
_journal_paper_doi               10.1039/c3ce41376d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C20 H20 N2 O8 S'
_chemical_formula_sum            'C20 H20 N2 O8 S'
_chemical_formula_weight         448.44
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-20T09:39:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.727(2)
_cell_angle_beta                 76.510(2)
_cell_angle_gamma                78.804(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5660(3)
_cell_length_b                   11.5600(4)
_cell_length_c                   12.2620(4)
_cell_measurement_reflns_used    13649
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.91
_cell_volume                     995.93(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0615877
_diffrn_orient_matrix_UB_12      0.068879
_diffrn_orient_matrix_UB_13      -0.0525463
_diffrn_orient_matrix_UB_21      -0.0246207
_diffrn_orient_matrix_UB_22      0.0418411
_diffrn_orient_matrix_UB_23      0.064875
_diffrn_orient_matrix_UB_31      0.1202161
_diffrn_orient_matrix_UB_32      -0.041355
_diffrn_orient_matrix_UB_33      0.0212695
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17023
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.51
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0081(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.3271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                2832
_reflns_number_total             3488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41376d.txt
_cod_data_source_block           HEt2L
_cod_database_code               7211176