Network diversity through two-step crystal engineering of a decorated 6-connected primary molecular building block
Yang, Qing-Yuan; Chen, Kai-Jie; Schoedel, Alexander; Wojtas, Lukasz; Perry IV, John J.; Zaworotko, Michael J.; CrystEngComm 18 (2016) 8578–; doi:10.1039/C6CE01544A

data_7236181
_publ_section_title
;
 Network diversity through two-step crystal engineering of a decorated
 6-connected primary molecular building block
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8578
_journal_paper_doi               10.1039/C6CE01544A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C46 H70 Cd2 Cr3 N11 O41'
_chemical_formula_weight         1813.93
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-30 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.608(2)
_cell_length_b                   20.608(2)
_cell_length_c                   22.350(2)
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.98
_cell_measurement_theta_min      0.78
_cell_volume                     9491.8(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73700
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.984
_diffrn_reflns_theta_min         1.265
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             3676
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 2997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9447
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+5.5754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                7662
_reflns_number_total             9447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01544a2.cif
_cod_data_source_block           PMBB-2-rtl-1
_cod_original_cell_volume        9491.7(16)
_cod_database_code               7236181
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              42808
_shelx_fab_checksum              54668