Seven novel Sr(II)-Sm(III) and Sr(II)-Dy(III) coordination polymers: construction of five classes of structural topologies using different amounts of imidazole.
Chen, Yanmei; Cao, Yanyuan; Chen, Wenqian; Gao, Qian; Li, Lei; Gao, Dandan; Liu, Wei; Li, Yahong; Li, Wu; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10011–10018; doi:10.1039/c3dt50453k

data_7022981
_publ_section_title
;
 Seven novel Sr(II)-Sm(III) and Sr(II)-Dy(III) coordination polymers:
 construction of five classes of structural topologies using different
 amounts of imidazole.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10011
_journal_page_last               10018
_journal_paper_doi               10.1039/c3dt50453k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C21 H19 N3 O17 Sm Sr, C3 H5 N2, H2 O'
_chemical_formula_sum            'C24 H26 N5 O18 Sm Sr'
_chemical_formula_weight         910.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.300(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.919(5)
_cell_length_b                   9.932(3)
_cell_length_c                   20.674(6)
_cell_measurement_reflns_used    4010
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.277
_cell_measurement_theta_min      2.294
_cell_volume                     3120.8(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18043
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    3.663
_exptl_absorpt_correction_T_max  0.4270
_exptl_absorpt_correction_T_min  0.3605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         3.695
_refine_diff_density_min         -2.239
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+10.8422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                4567
_reflns_number_total             6370
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            c3dt50453k.cif
_cod_data_source_block           ccdc899499
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3120.8(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7022981