Thermal Conductivity of Perovskite-type Metal-Organic Framework Crystal
Gunatilleke, Wilarachchige D. C. Bhagya; Wei, Kaya; Niu, Zheng; Wojtas, Lukasz; Ma, Shengqian; Nolas, George S.; Dalton Trans.  (2017) –; doi:10.1039/C7DT02927F

data_7044114
_publ_section_title
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 Thermal Conductivity of Perovskite-type Metal-Organic Framework Crystal
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_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02927F
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C3 H3 Co O6, H5 N2'
_chemical_formula_sum            'C3 H8 Co N2 O6'
_chemical_formula_weight         227.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-06-21
_audit_creation_method
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
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_audit_update_record
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2017-07-30 deposited with the CCDC.
2017-09-05 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6592(3)
_cell_length_b                   7.7641(2)
_cell_length_c                   11.5528(4)
_cell_measurement_reflns_used    4327
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.76
_cell_measurement_theta_min      7.66
_cell_volume                     776.71(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.117
_diffrn_reflns_theta_min         3.826
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.430
_exptl_absorpt_correction_T_max  0.3474
_exptl_absorpt_correction_T_min  0.1539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1554 before and 0.0938 after correction.
The Ratio of minimum to maximum transmission is 0.4430.
The \l/2 correction factor is Not present.
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_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 508 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(7)
_refine_ls_extinction_coef       0.0052(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1620
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.3545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1282
_reflns_number_total             1620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02927f2.cif
_cod_data_source_block           co_formate_298k
_cod_database_code               7044114
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.431
_shelx_estimated_absorpt_t_min   0.241
_olex2_refinement_description
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1. Twinned data refinement
 Scales: 0.524(14)
 0.476(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups, All N(H,H,H) groups
3. Restrained distances
 N11-H11B = N11-H11A
 0.91 with sigma of 0.02
 H11A-H11B
 1.51 with sigma of 0.04
 H11B-N12 = N12-H11A
 1.92 with sigma of 0.04
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9)
4.b Idealised Me refined as rotating group:
 N12(H12A,H12B,H12C)
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_shelx_res_checksum              77058
_olex2_submission_special_instructions 'No special instructions were received'