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_7022986
_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 H17 Dy N3 O16 Sr, C3 H5 N2, 3(H2 O)'
_chemical_formula_sum            'C24 H28 Dy N5 O19 Sr'
_chemical_formula_weight         940.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                81.491(4)
_cell_angle_beta                 71.916(4)
_cell_angle_gamma                88.873(5)
_cell_formula_units_Z            2
_cell_length_a                   9.992(3)
_cell_length_b                   10.253(3)
_cell_length_c                   16.044(4)
_cell_measurement_reflns_used    3086
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.888
_cell_measurement_theta_min      2.583
_cell_volume                     1544.7(8)
_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       'phi and omega 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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23613
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.222
_exptl_absorpt_correction_T_max  0.4183
_exptl_absorpt_correction_T_min  0.3452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flack
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.189
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0512P)^2^+10.4023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                5574
_reflns_number_total             6066
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            c3dt50453k.cif
_cod_data_source_block           ccdc899487
_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        1544.7(7)
_cod_database_code               7022986