Crystal structure of bis(μ2-ferrocenecarboxylato-κ2 O:O′)-bis(1,10-phenanthroline-κ2 N,N′)-(μ2-methanolato-κ2 O,O)dicopper(II) tetrafluoroborate – acetonitrile (1/1), C49H40BCu2F4Fe2N5O5
Liu, Kuanguan; Shan, Qi-De; Nie, Jing; Yan, Xiaowei; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 813–815; doi:10.1515/ncrs-2017-0058

data_8106687
_publ_section_title
;
 Crystal structure of bis(\m2-ferrocenecarboxylato-\k2
 O:O&#x2032;)-bis(1,10-phenanthroline-\k2
 N,N&#x2032;)-(\m2-methanolato-\k2 O,O)dicopper(II) tetrafluoroborate --
 acetonitrile (1/1), C49H40BCu2F4Fe2N5O5
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              813
_journal_page_last               815
_journal_paper_doi               10.1515/ncrs-2017-0058
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C49 H40 B Cu2 F4 Fe2 N5 O5'
_chemical_formula_weight         1104.45
_chemical_name_systematic
; 

 di(<i>\m</i>~2~-<i>\h</i>^1^,<i>\h</i>^1^-
ferrocenecarboxylate)-di(1,10-phenanthroline)-{\m-methanolate}dicopper(II) 
tetrafluoroborate -- acetonitrile (1/1) 

;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.632(2)
_cell_angle_beta                 107.789(2)
_cell_angle_gamma                96.251(2)
_cell_formula_units_Z            2
_cell_length_a                   11.526(2)
_cell_length_b                   12.902(2)
_cell_length_c                   15.469(3)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6064
_cell_measurement_theta_min      2.2676
_cell_volume                     2156.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15093
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.7375
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                5704
_reflns_number_total             7571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0058_suppl.cif
_cod_data_source_block           ww
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106687