Hepta-coordinated Ni(II) assemblies - structure and magnetic studies.
Reczyński, Mateusz; Akaki, Mitsuru; Fukuda, Takamitsu; Sawada, Yuya; Nishii, Kengo; Hagiwara, Masayuki; Nitek, Wojciech; Sieklucka, Barbara; Nowicka, Beata; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5251–5261; doi:10.1039/d1dt00479d

data_7706973
_publ_section_title
;
 Hepta-coordinated Ni(II) assemblies - structure and magnetic studies.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5251
_journal_page_last               5261
_journal_paper_doi               10.1039/d1dt00479d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C11 H21 Cl N8 Ni O8'
_chemical_formula_sum            'C11 H21 Cl N8 Ni O8'
_chemical_formula_weight         487.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-07-26T00:01:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-03-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                114.8010(10)
_cell_angle_beta                 93.9460(10)
_cell_angle_gamma                103.7760(10)
_cell_formula_units_Z            2
_cell_length_a                   6.91300(10)
_cell_length_b                   12.3410(2)
_cell_length_c                   12.6390(2)
_cell_measurement_reflns_used    4125
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     933.10(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0695474
_diffrn_orient_matrix_UB_12      0.0775251
_diffrn_orient_matrix_UB_13      0.0748127
_diffrn_orient_matrix_UB_21      0.0204615
_diffrn_orient_matrix_UB_22      -0.0521111
_diffrn_orient_matrix_UB_23      0.0402363
_diffrn_orient_matrix_UB_31      0.1333014
_diffrn_orient_matrix_UB_32      -0.0010967
_diffrn_orient_matrix_UB_33      -0.0258669
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7571
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_min         3.091
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.41
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0390(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+0.7484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0532
_reflns_Friedel_coverage         0
_reflns_number_gt                4058
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00479d2.cif
_cod_data_source_block           bn_niclapsc_100
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706973--7706975.cif.
;
_cod_database_code               7706973
_shelx_estimated_absorpt_t_min   0.59
_shelx_estimated_absorpt_t_max   0.831
_shelx_res_checksum              14570