Fixation of atmospheric CO<sub>2</sub> as C1-feedstock by nickel(ii) complexes.
Muthuramalingam, Sethuraman; Velusamy, Marappan; Mayilmurugan, Ramasamy; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7984–7994; doi:10.1039/d0dt03887c

data_7707195
_publ_section_title
;
 Fixation of atmospheric CO<sub>2</sub> as C1-feedstock by nickel(ii)
 complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7984
_journal_page_last               7994
_journal_paper_doi               10.1039/d0dt03887c
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C31 H48 N8 Ni2 O3, 2(C24 H20 B), 2(C2 H3 N)'
_chemical_formula_sum            'C83 H94 B2 N10 Ni2 O3'
_chemical_formula_weight         1418.72
_chemical_name_common
'(mu2-carbonatato)-bis(acetonitrile)-bis[1-methyl-4-(2-pyridin-2-ylethyl)-1,4-diazepane-N,N',N"]-di-nickel(II) bis(tetraphenylborate) acetonitrile solvate (1:2)'
_chemical_name_systematic
'(mu2-carbonatato)-bis(acetonitrile)-bis[1-methyl-4-(2-pyridin-2-ylethyl)-1,4-diazepane-N,N',N"]-di-nickel(II) bis(tetraphenylborate) acetonitrile solvate (1:2)'
_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'
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_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.19(18)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega  -99.00  -56.00   1.0000    8.8100
omega____ theta____ kappa____ phi______ frames
    -      -20.2184  178.0000  -90.0000 43

  2 omega  -23.00   13.00   1.0000    8.8100
omega____ theta____ kappa____ phi______ frames
    -      -20.2184   57.0000 -150.0000 36

  3 omega  -45.00   73.00   1.0000    8.8100
omega____ theta____ kappa____ phi______ frames
    -       22.5622    0.0000  -90.0000 118

;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_h_max       40
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24457
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.127
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 3225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         12818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0019P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.550
_reflns_Friedel_fraction_full    0.573
_reflns_Friedel_fraction_max     0.573
_reflns_number_gt                10349
_reflns_number_total             12818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03887c2.cif
_cod_data_source_block           MU2a
_cod_depositor_comments
'Adding full bibliography for 7707193--7707196.cif.'
_cod_database_code               7707195
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2014/6
_shelx_res_checksum              64733