Hybrid materials based on transition Metal-BTC-Benzimidazole: Solvent assisted crystallographic and structural switching
Behera, Jogendra Nath; Tiwari, Ranjay K.; CrystEngComm  (2018) –; doi:10.1039/C8CE01299G

data_7231527
_publ_section_title
;
 Hybrid materials based on transition Metal-BTC-Benzimidazole: Solvent
 assisted crystallographic and structural switching
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE01299G
_journal_year                    2018
_chemical_formula_moiety         '0.25(C276 H180 Co16 N48 O72)'
_chemical_formula_sum            'C69 H45 Co4 N12 O18'
_chemical_formula_weight         1565.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-08-31
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-09-21 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.855(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.298(6)
_cell_length_b                   13.1819(19)
_cell_length_c                   19.249(5)
_cell_measurement_temperature    296(2)
_cell_volume                     8655(3)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46914
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.483
_diffrn_reflns_theta_max         25.483
_diffrn_reflns_theta_min         2.132
_exptl_absorpt_coefficient_mu    0.817
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             3180
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5724
_reflns_number_total             7921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01299g2.cif
_cod_data_source_block           jkb
_cod_original_cell_volume        8656(3)
_cod_database_code               7231527
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C11(H11), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29'(H29'),
 C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), N2(H2A), N4(H4A), N6(H6A)
;
_shelx_res_checksum              38866
_olex2_submission_special_instructions 'No special instructions were received'