Smoothing the single-crystal to single-crystal conversions of a two-dimensional metal-organic framework via the hetero-metal doping of the linear trimetallic secondary building unit.
Chao, Meng-Yao; Chen, Jing; Young, David J.; Zhang, Wen-Hua; Lang, Jian-Ping; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13722–13729; doi:10.1039/c8dt02813c

data_7047518
_publ_section_title
;
 Smoothing the single-crystal to single-crystal conversions of a
 two-dimensional metal-organic framework via the hetero-metal doping of
 the linear trimetallic secondary building unit.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13722
_journal_page_last               13729
_journal_paper_doi               10.1039/c8dt02813c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C37 H23 Cd1.13 Co0.38 N2 O6 S2 [+ solvent]'
_chemical_formula_sum            'C37 H23 Cd1.12 Co0.38 N2 O6 S2'
_chemical_formula_weight         804.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-09 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                116.369(5)
_cell_angle_beta                 105.982(5)
_cell_angle_gamma                98.879(5)
_cell_formula_units_Z            2
_cell_length_a                   13.029(3)
_cell_length_b                   16.264(3)
_cell_length_c                   16.856(4)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    248(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.32
_cell_volume                     2913.5(11)
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      248(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            82345
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.319
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of G\"ottingen: G\"ottingen, Germany, 2008.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.645
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         11044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0983
_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^)+(0.0800P)^2^+30.2676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6816
_reflns_number_total             11044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02813c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7047515--7047518.cif.'
_cod_original_cell_volume        2913.4(10)
_cod_database_code               7047518
_publcif_datablock.id            {4a805750-8b7d-4908-a29b-8136dc5ed1fe}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              92422
_shelx_fab_checksum              88589