Two-dimensional magnetic materials of cobalt(ii) triangular lattices constructed by a mixed benzimidazole‒dicarboxylate strategy
Kong, Jiao-Jiao; Jiang, Yu-Xuan; Zhang, Jia-Chen; Shao, Dong; Huang, Xing-Cai; CrystEngComm 21 (2019) 2596–; doi:10.1039/C9CE00129H

data_7232490
_publ_section_title
;
 Two-dimensional magnetic materials of cobalt(ii) triangular lattices
 constructed by a mixed benzimidazole--dicarboxylate strategy
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2596
_journal_paper_doi               10.1039/C9CE00129H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C76 H44 Cl4 Co6 N8 O24), 2(C H4 O)'
_chemical_formula_sum            'C40 H30 Cl2 Co3 N4 O14'
_chemical_formula_weight         1038.37
_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
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.02.04 svn.r3569 for OlexSys, GUI svn.r5585)
;
_audit_update_record
;
2019-02-18 deposited with the CCDC.    2019-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.3630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3565(11)
_cell_length_b                   9.4440(4)
_cell_length_c                   18.7778(8)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.90
_cell_measurement_theta_min      3.07
_cell_volume                     4336.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26761
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.928
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       Plate-like
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0385P)^2^+5.6126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6922
_reflns_number_total             8072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00129h2.cif
_cod_data_source_block           2_PBA_5ClBIm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232488--7232490.cif.
;
_cod_database_code               7232490
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-C20 \\sim O7A-C20A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Sof(O7A)=Sof(H7AA)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(O7)=Sof(H7A)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C14(H14),
 C15(H15), C18(H18), C19(H19)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
5.c Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O7A(H7AA)
;
_shelx_res_checksum              65242
_olex2_submission_special_instructions 'No special instructions were received'