Poly[[tetraaquatris(monomethyl fumarato)distrontium(II)] monomethyl fumarate] at 120 K
Kenny Stahl; Jens E. T. Andersen; Henrik Nilsson; Acta Crystallographica Section E 62 (2006) m1677–m1679; doi:10.1107/S1600536806023920

data_2209432
_publ_section_title
;
 Poly[[tetraaquatris(monomethyl fumarato)distrontium(II)] monomethyl
 fumarate] at 120 K
;
_journal_coeditor_code           BV2021
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1677
_journal_page_last               m1679
_journal_paper_doi               10.1107/S1600536806023920
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sr2 (C5 H5 O4)3 (H2 O)4] (C5 H5 O4)'
_chemical_formula_moiety         'C15 H23 O16 Sr2 +, C5 H5 O4 -'
_chemical_formula_sum            'C20 H28 O20 Sr2'
_chemical_formula_weight         763.66
_chemical_name_common            'Strontium methyl fumarate hydrate'
_chemical_name_systematic
;
Poly[[tetraaquatris(monomethyl fumarato)distrontium(II)] monomethyl fumarate]
at 120 K
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.676(2)
_cell_angle_beta                 96.322(2)
_cell_angle_gamma                107.096(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1336(6)
_cell_length_b                   10.7203(8)
_cell_length_c                   20.9384(17)
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.54
_cell_volume                     1480.7(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scan, frame data integration'
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19750
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.83
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.4843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.713
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8421
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                5753
_reflns_number_total             8421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2021.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_calc_flag' value 'D' changed to 'd' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

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

The following automatic conversions were performed:

'_atom_site_calc_flag' value 'D' changed to 'd' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

;
_cod_database_code               2209432