Photoswitchable CuMo(IV) and CuMo(IV) cyanido-bridged molecules.
Korzeniak, Tomasz; Pinkowicz, Dawid; Nitek, Wojciech; Dańko, Tomasz; Pełka, Robert; Sieklucka, Barbara; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16585–16595; doi:10.1039/c6dt01957a

data_7039660
_publ_section_title
;
 Photoswitchable CuMo(IV) and CuMo(IV) cyanido-bridged molecules.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16585
_journal_page_last               16595
_journal_paper_doi               10.1039/c6dt01957a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C38 H50 Cu2 Mo N16 O9'
_chemical_formula_sum            'C38 H50 Cu2 Mo N16 O9'
_chemical_formula_weight         1097.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
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2016-06-15 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.45980(10)
_cell_length_c                   20.4476(3)
_cell_measurement_reflns_used    31892
_cell_measurement_temperature    120(2)
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
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_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      -0.0248842
_diffrn_orient_matrix_UB_13      0.0093966
_diffrn_orient_matrix_UB_21      -0.0142901
_diffrn_orient_matrix_UB_22      0.0464331
_diffrn_orient_matrix_UB_23      0.0061802
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_diffrn_orient_matrix_UB_33      -0.0361391
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68179
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.695
_diffrn_reflns_theta_min         3.027
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
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_exptl_crystal_description       prism
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+4.5168P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0
_reflns_number_gt                9681
_reflns_number_total             11351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01957a2.cif
_cod_data_source_block           tk_cul10mo4b_120
_cod_depositor_comments
'Adding full bibliography for 7039660--7039661.cif.'
_cod_original_cell_volume        4666.03(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7039660
_shelx_estimated_absorpt_t_min   0.732
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_shelxl_version_number           2012-9
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