Exchange coupled Co(ii) based layered and porous metal-organic frameworks: structural diversity, gas adsorption, and magnetic properties.
Kharwar, Ajit Kumar; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4012–4021; doi:10.1039/d0dt00211a

data_7703628
_publ_section_title
;
 Exchange coupled Co(ii) based layered and porous metal-organic
 frameworks: structural diversity, gas adsorption, and magnetic
 properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4012
_journal_page_last               4021
_journal_paper_doi               10.1039/d0dt00211a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C50 H33 Co2 N3 O11, 3[C2H3N]'
_chemical_formula_sum            'C56 H42 Co2 N6 O11'
_chemical_formula_weight         1092.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-01
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-03 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2801(11)
_cell_length_b                   23.9780(17)
_cell_length_c                   28.247(2)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.676
_cell_measurement_theta_min      2.228
_cell_volume                     10349.3(13)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1699
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.464
_diffrn_reflns_theta_max         24.464
_diffrn_reflns_theta_min         2.276
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.41
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+138.3510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2978
_reflns_number_total             4287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00211a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7703626--7703629.cif.'
_cod_original_cell_volume        10349.2(13)
_cod_database_code               7703628
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 N1A, C6, C00K, C7, C5, C0
 with sigma of 0.001
 N1B, C6A, C9, C7A, C5A, C0A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C6A) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C00K) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O6(0.5) C00V(0.5) H00V(0.5) C00O(0.5) C00W(0.5) C00Z(0.5)
 H00Z(0.5) C011(0.5) H011(0.5) C00R(0.5) C012(0.5) H012(0.5) C010(0.5)
 H010(0.5) C00X(0.5) C00Y(0.5) H00Y(0.5) C8(0.5) N1A(0.5) C6(0.5) H6(0.5)
 C00K(0.5) H00K(0.5) C7(0.5) C5(0.5) H5(0.5) C0(0.5) H0(0.5) N1B(0.5) C6A(0.5)
 H6A(0.5) C9(0.5) H9(0.5) C7A(0.5) C5A(0.5) H5A(0.5) C0A(0.5) H0A(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5)
6.a Riding coordinates:
 C00V(H00V)
6.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C2(H2), C3(H3), C1(H1), C00I(H00I), C00D(H00D), C4(H4),
 C00P(H00P), C00Z(H00Z), C011(H011), C012(H012), C010(H010), C00Y(H00Y), C6(H6),
  C00K(H00K), C5(H5), C0(H0), C6A(H6A), C9(H9), C5A(H5A), C0A(H0A)
6.c Fitted hexagon refined as free rotating group:
 C00E(C00F,C2,C00G,C3,C1), C00L(C00I,C00D,C00C,C4,C00P), C00W(C00Z,C011,C00R,
 C012,C010)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 200 electrons were
found in a volume of 1520\%A^3 in 1 void per unit cell.
This is consistent with the presence of 1[C2H3N] per Formula Unit 
which account for 176 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              26965
_shelx_fab_checksum              6292
_olex2_submission_special_instructions 'No special instructions were received'