Mixed-Ligand Approach to Changing the Metal Ratio in Bismuth-Transition Metal Heterometallic Precursors.
Lieberman, Craig M.; Wei, Zheng; Filatov, Alexander S.; Dikarev, Evgeny V.; Inorganic chemistry 55 (2016) 3946–3951; doi:10.1021/acs.inorgchem.6b00209

data_4347473
_publ_section_title
;
 Mixed-Ligand Approach to Changing the Metal Ratio in Bismuth-Transition
 Metal Heterometallic Precursors.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3946
_journal_page_last               3951
_journal_paper_doi               10.1021/acs.inorgchem.6b00209
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C22 H38 Bi O4, C15 H3 F18 Ni O6'
_chemical_formula_sum            'C37 H41 Bi F18 Ni O10'
_chemical_formula_weight         1255.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.279(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.180(2)
_cell_length_b                   13.596(2)
_cell_length_c                   31.448(6)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.36
_cell_volume                     4766.9(14)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            41115
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.202
_exptl_absorpt_correction_T_max  0.7575
_exptl_absorpt_correction_T_min  0.2278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS  (Bruker-AXS, 2003) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         11228
_refine_ls_number_restraints     750
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+13.5593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                9254
_reflns_number_total             11228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00209_si_002.cif
_cod_data_source_block           BiNi(hfac)3(thd)2_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4766.7(15)
_cod_original_sg_symbol_Hall     '-P 2ybc     '
_cod_original_sg_symbol_H-M      'P 1 21/c 1  '
_cod_database_code               4347473