Oxalate-bridged heterometallic chains with monocationic dabco derivatives.
Sakurai, Takahiro; Saiki, Ryo; Wei, Rong Jia; Newton, Graham N.; Shiga, Takuya; Oshio, Hiroki; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16182–16189; doi:10.1039/c6dt02955h

data_7040558
_publ_section_title
;
 Oxalate-bridged heterometallic chains with monocationic dabco
 derivatives.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16182
_journal_page_last               16189
_journal_paper_doi               10.1039/c6dt02955h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C7 H6 Cr O14 Zn, C10 H21 N2'
_chemical_formula_sum            'C17 H27 Cr N2 O14 Zn'
_chemical_formula_weight         600.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-31 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.888(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.039(5)
_cell_length_b                   13.961(7)
_cell_length_c                   10.216(6)
_cell_measurement_reflns_used    738
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      23.425
_cell_measurement_theta_min      2.638
_cell_volume                     1169.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6406
_diffrn_reflns_point_group_measured_fraction_full 0.687
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.564
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.9259
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.313
_reflns_Friedel_fraction_full    0.347
_reflns_Friedel_fraction_max     0.340
_reflns_number_gt                2580
_reflns_number_total             2984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02955h2.cif
_cod_data_source_block           Comp4_130K
_cod_depositor_comments
'Adding full bibliography for 7040554--7040558.cif.'
_cod_database_code               7040558
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.926
_shelx_res_checksum              45813