A new family of ionic dinuclear strontium (imH2)2[Sr2(Q)6] compounds (imH = imidazole; QH = 1-phenyl-3-methyl-4-acylpyrazol-5-one)
Marchetti, Fabio; Pettinari, Claudio; Pettinari, Riccardo; Cingolani, Augusto; Drozdov, Andrei; Troyanov, Sergei; Journal of the Chemical Society, Dalton Transactions  (2002) 2616–; doi:10.1039/b200189f

data_7011457
_publ_section_title
;
 A new family of ionic dinuclear strontium (imH2)2[Sr2(Q)6] compounds
 (imH = imidazole; QH = 1-phenyl-3-methyl-4-acylpyrazol-5-one)
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2616
_journal_paper_doi               10.1039/b200189f
_journal_year                    2002
_chemical_formula_sum            'C38 H53 N4 O8 Sr'
_chemical_formula_weight         781.46
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                69.43(3)
_cell_angle_beta                 80.05(3)
_cell_angle_gamma                74.83(3)
_cell_formula_units_Z            2
_cell_length_a                   10.412(3)
_cell_length_b                   12.660(3)
_cell_length_c                   17.005(5)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2017.4(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       IPDS(Stoe)
_diffrn_measurement_method       'imaging plate'
_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  0.0758
_diffrn_reflns_av_sigmaI/netI    0.2535
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0014(6)
_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_all   0.809
_refine_ls_goodness_of_fit_obs   1.011
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_parameters     477
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     0
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1181
_refine_ls_wR_factor_obs         0.0847
_reflns_number_observed          2867
_reflns_number_total             8093
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b200189f.txt
_cod_data_source_block           compound_13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2017.4(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011457