Non-Centrosymmetric Coordination Polymer with a Highly Hindered Octahedral Copper Center Bridged by Mandelate
Makoto Moriya; Shingo Tominaga; Takayoshi Hashimoto; Kazuki Tanifuji; Tsuyoshi Matsumoto; Yasuhiro Ohki; Kazuyuki Tatsumi; Junichi Kaneshiro; Yoshiaki Uesu; Wataru Sakamoto; Toshinobu Yogo; Inorganic Chemistry 51 (2012) 4689–4693; doi:10.1021/ic202669r

data_4328958
_publ_section_title
;
 Non-Centrosymmetric Coordination Polymer with a Highly Hindered
 Octahedral Copper Center Bridged by Mandelate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4689
_journal_page_last               4693
_journal_paper_doi               10.1021/ic202669r
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C16 H14 Cu O6 '
_chemical_formula_sum            'C16 H14 Cu O6'
_chemical_formula_weight         365.83
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.177(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   30.032(16)
_cell_length_b                   5.718(3)
_cell_length_c                   9.294(5)
_cell_measurement_reflns_used    1642
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     1554.0(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5445
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       platet
_exptl_crystal_F_000             748.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.86
_refine_diff_density_min         -1.13
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  792 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2669
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 0.5000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                1383
_reflns_number_total             2669
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic202669r_si_002.cif
_cod_data_source_block           '_moriya01'
_cod_original_cell_volume        1553.9(14)
_cod_original_formula_sum        'C16 H14 Cu O6 '
_cod_database_code               4328958