A robust metallomacrocyclic motif for the formation interpenetrated coordination polymers
Boer, Stephanie A.; Turner, David R.; CrystEngComm 19 (2017) 2402–; doi:10.1039/C7CE00498B

data_7228211
_publ_section_title
;
 A robust metallomacrocyclic motif for the formation interpenetrated
 coordination polymers
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2402
_journal_paper_doi               10.1039/C7CE00498B
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C30 H22 Cd N4 O9'
_chemical_formula_sum            'C30 H22 Cd N4 O9'
_chemical_formula_weight         694.91
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-13 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.838(3)
_cell_length_b                   21.838(3)
_cell_length_c                   14.721(3)
_cell_measurement_reflns_used    71011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.248
_cell_measurement_theta_min      1.865
_cell_volume                     7020(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71011
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        23.251
_diffrn_reflns_theta_max         23.251
_diffrn_reflns_theta_min         1.865
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
TITL P43212_a.res in P4(3)2(1)2
CELL   21.8380   21.8380   14.7210     90.00     90.00     90.00
SPGR P43212
C101 0.922 0.078 0.749 !       8.75 eA-3
C102 0.107 0.034 0.700 !       7.66 eA-3
C103 0.979 0.018 0.870 !       4.92 eA-3
C104 0.322 0.313 0.026 !       3.86 eA-3
Q105 0.596 0.656 0.647 !       3.26 eA-3
C106 0.622 0.658 0.569 !       2.83 eA-3
C107 0.857 0.859 0.496 !       2.63 eA-3
C108 0.042 0.945 0.658 !       2.62 eA-3
C109 0.236 0.808 0.843 !       2.43 eA-3
C110 0.404 0.574 0.839 !       2.42 eA-3
Q111 0.491 0.443 0.356 !       2.29 eA-3
C112 0.970 0.890 0.616 !       1.74 eA-3
C113 0.175 0.180-0.010 !       1.71 eA-3
C114 0.103 0.095 0.991 !       1.58 eA-3
C115 0.399 0.496 0.857 !       1.10 eA-3
C116 0.912 0.036 0.688 !       1.09 eA-3
C117 0.634 0.294 0.268 !       1.01 eA-3
C118 0.992 0.019 0.415 !       0.94 eA-3
C119 0.482 0.526 0.636 !       0.83 eA-3
Q120 0.547 0.677 0.208 !       0.77 eA-3
C121 0.898 0.874 0.651 !       0.66 eA-3
C122 0.679 0.277 0.284 !       0.63 eA-3
C123 0.051 0.095 0.185 !       0.59 eA-3
C124 0.660 0.382 0.107 !       0.58 eA-3
Q125 0.551 0.673 0.262 !       0.55 eA-3
C126 0.905 0.094 0.252 !       0.55 eA-3
C127 0.092 0.220 0.029 !       0.55 eA-3
Q128 0.257 0.365 0.059 !       0.51 eA-3
;
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 2109 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           The microanalysis and TGA suggest 3.5 water molecules present in the voids on the compound. 
;
_refine_ls_abs_structure_Flack   0.010(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0338P)^2^+4.3290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4960
_reflns_number_total             5003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00498b2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7228211
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C18(H18)
2.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C)
2.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30)
2.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_shelx_res_checksum              76246
_shelx_fab_checksum              75006
_olex2_submission_special_instructions 'No special instructions were received'