Calcium and Magnesium Bicarboxylates Combined with Tetrathiafulvalene Moiety
Wang, Jin-Po; Lu, Zhe-Jun; Zhu, Qin-Yu; Zhang, Ya-Ping; Qin, Yu-Rong; Bian, Guo-Qing; Dai, Jie; Crystal Growth & Design 10 (2010) 2090–; doi:10.1021/cg901018s

data_4502352
_publ_section_title
;
 Calcium and Magnesium Bicarboxylates Combined with Tetrathiafulvalene
 Moiety
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2090
_journal_paper_doi               10.1021/cg901018s
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C23 H26 Ca2 O12 S12, C H4 O'
_chemical_formula_sum            'C23 H26 Ca2 O12 S12'
_chemical_formula_weight         959.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.231(11)
_cell_angle_beta                 94.510(13)
_cell_angle_gamma                103.147(16)
_cell_formula_units_Z            2
_cell_length_a                   8.5627(11)
_cell_length_b                   9.0157(12)
_cell_length_c                   24.381(3)
_cell_measurement_reflns_used    6143
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     1815.6(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17809
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0402P)^2^+3.3580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                4949
_reflns_number_total             6611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901018s_si_002.cif
_cod_data_source_block           2
_cod_database_code               4502352