Shaping and enforcing coordination spheres: probing the ability of tripodal ligands to favour trigonal prismatic geometry.
Knight, James C.; Amoroso, Angelo J.; Edwards, Peter G.; Singh, Neha; Ward, Benjamin D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10630–10642; doi:10.1039/c6dt01165a

data_7039372
_publ_section_title
;
 Shaping and enforcing coordination spheres: probing the ability of
 tripodal ligands to favour trigonal prismatic geometry.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10630
_journal_page_last               10642
_journal_paper_doi               10.1039/c6dt01165a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C23 H26 Cl2 Cu N4 O12'
_chemical_formula_weight         684.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2016-03-22 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                96.70(3)
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_cell_angle_gamma                109.93(3)
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
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_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'profile from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24985
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_diffrn_reflns_theta_min         2.989
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.658
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       prism
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.580
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6212
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_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0798
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_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.7026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4529
_reflns_number_total             6212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01165a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7039371--7039378.cif.'
_cod_original_cell_volume        1369.0(5)
_cod_database_code               7039372
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.577
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_shelx_res_checksum              34784