Dinuclear Calcium Complex with Weakly NH...O Hydrogen-Bonded Sulfonate Ligands
Akira Onoda; Yusuke Yamada; Mototsugu Doi; Taka-aki Okamura; Norikazu Ueyama; Inorganic Chemistry 40 (2001) 516–521; doi:10.1021/ic0003067

data_4319193
_publ_section_title
;
 Dinuclear Calcium Complex with Weakly NH...O Hydrogen-Bonded Sulfonate
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              516
_journal_page_last               521
_journal_paper_doi               10.1021/ic0003067
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C17 H29 N2 O4 S'
_chemical_formula_weight         357.49
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.043(2)
_cell_length_b                   20.633(2)
_cell_length_c                   9.730(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      10.1
_cell_volume                     2016.2(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2632
_diffrn_standards_decay_%        1.03
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.462
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1223
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.1360
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1223
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0003067_3.cif
_cod_data_source_block           onoda1;118-19_MAY_1996
_cod_original_cell_volume        2016.1(5)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C17 H29 N2 O4 S '
_cod_database_code               4319193