Influence of the alkaline earth cations on the topology of MII/CuII mixed-metal‒organic frameworks (M = Ca, Sr and Ba)
Ferrando-Soria, Jesús; Rood, Marcus T. M.; Julve, Miguel; Lloret, Francesc; Journaux, Yves; Pasán, Jorge; Ruiz-Pérez, Catalina; Fabelo, Oscar; Pardo, Emilio; CrystEngComm 14 (2012) 761–; doi:10.1039/c1ce06203d

data_7207196
_publ_section_title
;
 Influence of the alkaline earth cations on the topology of MII/CuII
 mixed-metal--organic frameworks (M = Ca, Sr and Ba)
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              761
_journal_paper_doi               10.1039/c1ce06203d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C202 H324 Ca4 Cu6 N16 O49 S10'
_chemical_formula_weight         4614.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.125(3)
_cell_length_b                   25.632(5)
_cell_length_c                   30.125(6)
_cell_measurement_temperature    100(2)
_cell_volume                     12393(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (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      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'monocromatic synchrotron'
_diffrn_radiation_wavelength     0.73790
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            146548
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.63
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    0.743
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4932
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0246(19)
_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   1.637
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         25945
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.722
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3590
_refine_ls_wR_factor_ref         0.3768
_reflns_number_gt                21675
_reflns_number_total             25945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06203d.txt
_cod_data_source_block           Cu_Ca
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7207196