Modulation of breathing behavior of layered coordination polymers via a solid solution approach: the influence of metal ions on sorption behavior.
Mukherjee, Gargi; Biradha, Kumar; Chemical communications (Cambridge, England) 50 (2014) 670–672; doi:10.1039/c3cc48020h

data_7125606
_publ_section_title
;
 Modulation of breathing behavior of layered coordination polymers via a
 solid solution approach: the influence of metal ions on sorption
 behavior.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              670
_journal_page_last               672
_journal_paper_doi               10.1039/c3cc48020h
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C50 H44 Cd0.6 Cl8 N6 O26 Zn0.4'
_chemical_formula_weight         1522.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.537(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.391(2)
_cell_length_b                   18.819(4)
_cell_length_c                   17.351(4)
_cell_measurement_reflns_used    6436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.61
_cell_measurement_theta_min      25.97
_cell_volume                     3335.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_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  0.1081
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39200
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_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          0.1626
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                4075
_reflns_number_total             6436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48020h.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3335.8(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C50 H44 Cd0.60 Cl8 N6 O26 Zn0.40'
_cod_database_code               7125606