Coordination polymers of a bis-isophthalate bridging ligand with single molecule magnet behaviour of the Co<sup>II</sup> analogue.
Chahine, Ali Y.; Phonsri, Wasinee; Murray, Keith S.; Turner, David R.; Batten, Stuart R.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5241–5249; doi:10.1039/c9dt04606b

data_7703833
_publ_section_title
;
 Coordination polymers of a bis-isophthalate bridging ligand with single
 molecule magnet behaviour of the Co<sup>II</sup> analogue.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5241
_journal_page_last               5249
_journal_paper_doi               10.1039/c9dt04606b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C23 H24 Cd N2 O8, 2(H2 O), O'
_chemical_formula_sum            'C23 H33 Cd N2 O12.5'
_chemical_formula_weight         649.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-03-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-03-14 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4570(3)
_cell_length_b                   9.3200(2)
_cell_length_c                   14.1950(2)
_cell_measurement_reflns_used    7394
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.817
_cell_measurement_theta_min      2.186
_cell_volume                     2706.41(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47704
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         31.817
_diffrn_reflns_theta_min         2.186
_diffrn_source                   "'MX1 Beamline Australian Synchrotron"
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7463
_exptl_transmission_factor_min   0.7159
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 3396 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0504P)^2^+4.0679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                7280
_reflns_number_total             7394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04606b2.cif
_cod_data_source_block           1Cd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703831--7703834.cif.
;
_cod_original_formula_sum        'C23 H33 Cd N2 O12.50'
_cod_database_code               7703833
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.780
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1A-C5A
 1.5 with sigma of 0.02
 O10-H10B = O10-H10A
 0.84 with sigma of 0.02
 H10B-O5
 1.969 with sigma of 0.001
 H10B-H10A
 1.377 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C4A) \\sim Ueq, Uanis(C4B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1B) \\sim Ueq, Uanis(N1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: N1A(0.33333) H1A(0.33333) O11B(0.66667) C4A(0.33333) H4AA(0.33333)
 H4AB(0.33333) C4B(0.66667) H4BA(0.66667) H4BB(0.66667) C5B(0.66667)
 H5BA(0.66667) H5BB(0.66667) H5BC(0.66667) C5A(0.33333) H5AA(0.33333)
 H5AB(0.33333) H5AC(0.33333) N1B(0.66667) H1BA(0.66667) O11A(0.33333)
5.a Free rotating group:
 O9(H9A,H9B)
5.b Ternary CH refined with riding coordinates:
 N1A(H1A), N2(H2), N1B(H1BA)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C15(H15A,H15B), C4A(H4AA,H4AB),
 C4B(H4BA,H4BB)
5.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C14(H14), C17(H17), C20(H20), C23(H23)
5.e Idealised Me refined as rotating group:
 C1(H1B,H1C,H1D), C5B(H5BA,H5BB,H5BC), C5A(H5AA,H5AB,H5AC)
;
_shelx_res_checksum              16088
_shelx_fab_checksum              70201
_olex2_submission_special_instructions 'No special instructions were received'