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_7211178
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H16 Ca1 N2 O11 S1'
_chemical_formula_sum            'C16 H16 Ca N2 O11 S'
_chemical_formula_weight         484.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-14T22:50:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 117.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.876(3)
_cell_length_b                   23.562(5)
_cell_length_c                   12.514(3)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      62.2762
_cell_measurement_theta_min      3.6835
_cell_measurement_wavelength     1.5418
_cell_volume                     4142.0(19)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
        (compiled Mar 16 2009,17:39:00)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
        (compiled Mar 16 2009,17:39:00)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
        (compiled Mar 16 2009,17:39:00)
;
_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, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1044442827
_diffrn_orient_matrix_UB_12      -0.0148067073
_diffrn_orient_matrix_UB_13      -0.0892084405
_diffrn_orient_matrix_UB_21      -0.0144668631
_diffrn_orient_matrix_UB_22      -0.0241632806
_diffrn_orient_matrix_UB_23      0.1060107001
_diffrn_orient_matrix_UB_31      -0.0313656015
_diffrn_orient_matrix_UB_32      0.0602818097
_diffrn_orient_matrix_UB_33      0.020294026
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9686
_diffrn_reflns_theta_full        61.86
_diffrn_reflns_theta_max         61.86
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    4.135
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
        (compiled Mar 16 2009,17:39:00)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.93
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      2.083
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.05
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+9.1589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                2406
_reflns_number_total             3135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41376d.txt
_cod_data_source_block           CaH2L
_cod_original_cell_volume        4142.0(14)
_cod_database_code               7211178