Structural Variation in Mellitate Complexes of First-Row Transition Metals: What Chance for Design?
Clegg, William; Holcroft, James M.; Crystal Growth & Design 14 (2014) 6282–; doi:10.1021/cg5009736

data_4512268
_publ_section_title
;
 Structural Variation in Mellitate Complexes of First-Row Transition
 Metals: What Chance for Design?
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6282
_journal_paper_doi               10.1021/cg5009736
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C12 H24 Ni3 O24,6 H2 O'
_chemical_formula_sum            'C12 H36 Ni3 O30'
_chemical_formula_weight         836.54
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
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_cell_length_a                   16.9667(9)
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_number            9314
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.027
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_diffrn_source                   'sealed tube with Enhance optics'
_exptl_absorpt_coefficient_mu    2.077
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.150
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_refine_ls_number_reflns         2513
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0146P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1748
_reflns_number_total             2513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5009736_si_001.cif
_cod_data_source_block           jmh82n
_cod_depositor_comments
'Adding full bibliography for 4512266--4512273.cif.'
_cod_database_code               4512268
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.575
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              54647
_shelx_hkl_checksum              7083