The coordination- and photochemistry of copper(i) complexes: variation of N^N ligands from imidazole to tetrazole.
Bergmann, Larissa; Braun, Carolin; Nieger, Martin; Bräse, Stefan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 608–621; doi:10.1039/c7dt03682e

data_7044919
_publ_section_title
;
 The coordination- and photochemistry of copper(i) complexes: variation of
 N^N ligands from imidazole to tetrazole.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              608
_journal_page_last               621
_journal_paper_doi               10.1039/c7dt03682e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C48 H37 Cu N3 O P2, B F4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C48.5 H38 B Cl Cu F4 N3 O P2'
_chemical_formula_weight         926.56
_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
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
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_computing_molecular_graphics    SHELXTL-Plus
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_computing_structure_solution    ASHELXS-97
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_diffrn_measured_fraction_theta_max 0.998
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            62632
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0422
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+5.8450P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                8922
_reflns_number_total             9942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03682e2.cif
_cod_data_source_block           sb721_hy_compound_5
_cod_depositor_comments
'Adding full bibliography for 7044915--7044926.cif.'
_cod_original_formula_sum        'C48.50 H38 B Cl Cu F4 N3 O P2'
_cod_database_code               7044919
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.792
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