Electrochemical and spectroscopic properties of a cobalt framework with (3,7)-c topology
Hua, Carol; D'Alessandro, Deanna M.; CrystEngComm 21 (2019) 2381–; doi:10.1039/C9CE00050J

data_7232458
_publ_section_title
;
 Electrochemical and spectroscopic properties of a cobalt framework with
 (3,7)-c topology
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2381
_journal_paper_doi               10.1039/C9CE00050J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C122 H72 Co4 N16 O16'
_chemical_formula_sum            'C122 H72 Co4 N16 O16'
_chemical_formula_weight         2253.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-08 deposited with the CCDC.    2019-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.402(6)
_cell_length_b                   21.109(4)
_cell_length_c                   31.916(6)
_cell_measurement_reflns_used    1054
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.145
_cell_measurement_theta_min      2.951
_cell_volume                     19536(8)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            270526
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.817
_diffrn_reflns_theta_min         0.773
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.766
_exptl_crystal_description       Block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         37079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1449P)^2^+3.7358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25710
_reflns_number_total             37079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00050j2.cif
_cod_data_source_block           shelxt_a
_cod_depositor_comments          'Adding full bibliography for 7232458.cif.'
_cod_original_cell_volume        19535(8)
_cod_database_code               7232458
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C8(H8), C5(H5), C12(H12), C9(H9), C15(H15), C7(H7), C10(H10),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C023(H023), C027(H027), C028(H028),
 C02A(H02A), C02C(H02C), C02G(H02G), C02H(H02H), C02J(H02J), C02K(H02K),
 C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02U(H02U), C02V(H02V),
 C02X(H02X), C030(H030), C032(H032), C033(H033), C034(H034), C037(H037),
 C038(H038), C03A(H03A), C03B(H03B), C03E(H03E), C03F(H03F), C03H(H03H),
 C03I(H03I), C03J(H03J), C03L(H03L), C03O(H03O), C03P(H03P), C03Q(H03Q),
 C03R(H03R), C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Z(H03Z),
 C041(H041), C042(H042), C044(H044), C047(H047), C048(H048), C04A(H04A),
 C04B(H04B), C04C(H04C), C04E(H04E)
;
_shelx_res_checksum              22541
_shelx_fab_checksum              89230
_olex2_submission_special_instructions 'No special instructions were received'