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_1543561
_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            'C44 H50.5 Cd2 N10 O18.25'
_chemical_formula_weight         1236.24
_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                81.0830(10)
_cell_angle_beta                 81.4500(10)
_cell_angle_gamma                80.8120(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9228(10)
_cell_length_b                   12.6783(14)
_cell_length_c                   24.066(3)
_cell_measurement_reflns_used    24780
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.38
_cell_volume                     2633.6(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24780
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.7406
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1253
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         12593
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                9731
_reflns_number_total             12593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-208-215-2.CIF
_cod_data_source_block           compound-2
_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        2633.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44 H50.50 Cd2 N10 O18.25'
_cod_database_code               1543561