Synthesis of new photosensitive H2BBQ(2+)[ZnCl4](2-)/[(ZnCl)2(μ-BBH)] complexes, through selective oxidation of H2O to H2O2.
Stylianou, M.; Hadjiadamou, I.; Drouza, C.; Hayes, S. C.; Lariou, E.; Tantis, I.; Lianos, P.; Tsipis, A. C.; Keramidas, A. D.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3688–3699; doi:10.1039/c6dt04643f

data_7042188
_publ_section_title
;
 Synthesis of new photosensitive H2BBQ(2+)[ZnCl4](2-)/[(ZnCl)2(\m-BBH)]
 complexes, through selective oxidation of H2O to H2O2.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3688
_journal_page_last               3699
_journal_paper_doi               10.1039/c6dt04643f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C15 H20 Cl2 N3 O3'
_chemical_formula_weight         361.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-12-08 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.474(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9033(4)
_cell_length_b                   15.5532(6)
_cell_length_c                   10.9352(4)
_cell_measurement_reflns_used    3352
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.9660
_cell_measurement_theta_min      4.9790
_cell_volume                     1661.35(11)
_computing_cell_refinement
;
'Tue Jul 28 21:37:24 2015'
;
_computing_data_collection
;
'Tue Jul 28 21:37:24 2015'
;
_computing_data_reduction
;
'Tue Jul 28 21:37:24 2015'
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.041
_diffrn_reflns_theta_min         4.990
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Tue Jul 28 21:37:24 2015'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description
;
'Tue Jul 28 21:37:24 2015'
;
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0439P)^2^+0.8324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3085
_reflns_number_total             3271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04643f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7042187--7042190.cif.'
_cod_database_code               7042188
_shelxl_version_number           2014-3
_shelx_res_checksum              9975