Three interdigitated metal-quinolone complexes from self-assembly of mixed ligands and cadmium salts
Xin Wang; Shi-Wei Yan; Juan Yang; Dong-Rong Xiao; Hua-Yi Zhang; Jin-Ling Zhang; Xiao-Lin Chi; En-Bo Wang; Inorganica Chimica Acta  (2014) 208–215; doi:10.1016/j.ica.2013.09.031

data_1543562
_publ_section_title
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 Three interdigitated metal-quinolone complexes from self-assembly of
 mixed ligands and cadmium salts
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              208
_journal_page_last               215
_journal_paper_doi               10.1016/j.ica.2013.09.031
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C34 H32 Cd2 F N3 O14'
_chemical_formula_weight         950.43
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.64(3)
_cell_angle_beta                 91.51(3)
_cell_angle_gamma                95.39(3)
_cell_formula_units_Z            2
_cell_length_a                   10.242(2)
_cell_length_b                   11.495(2)
_cell_length_c                   15.233(3)
_cell_measurement_reflns_used    12516
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.13
_cell_volume                     1708.0(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.6394
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0507
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                5114
_reflns_number_total             5754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-208-215-3.CIF
_cod_data_source_block           compound-3
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.031' was
changed to '10.1016/j.ica.2013.09.031'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        1708.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543562