Reversible crystal-to-amorphous structural transformations and magnetic variations in single end-on azide-bridged M<sup>II</sup> (M = Mn, Ni) coordination polymers.
Lim, Kwang Soo; Song, Jeong Hwa; Kang, Dong Won; Kang, Minjung; Eom, Sunhwi; Koh, Eui Kwan; Hong, Chang Seop; Dalton transactions (Cambridge, England : 2003) 47 (2018) 845–851; doi:10.1039/c7dt03886k

data_7044972
_publ_section_title
;
 Reversible crystal-to-amorphous structural transformations and magnetic
 variations in single end-on azide-bridged M<sup>II</sup> (M = Mn, Ni)
 coordination polymers.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              845
_journal_page_last               851
_journal_paper_doi               10.1039/c7dt03886k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C18 H20 N8 Ni O4'
_chemical_formula_weight         471.13
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-28 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   7.8942(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.241
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_cell_volume                     1893.00(8)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0601
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8188
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         1.876
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.389
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0525P)^2^+0.1088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1956
_reflns_number_total             2350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03886k2.cif
_cod_data_source_block           complex2
_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 7044971--7044972.cif.
;
_cod_database_code               7044972
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              94458