Crystal structure of dichlorido[1,1′-bis(diphenylphosphanyl)ferrocene-κ2 P,P′]zinc(II), C34H28FeCl2P2Zn
Liguo, Yang; Xin, Wang; Qingyun, Liu; Nana, Liu; Yuqiang, Dai; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 229–231; doi:10.1515/ncrs-2017-0234

data_8106108
_publ_section_title
;
 Crystal structure of
 dichlorido[1,1&#x2032;-bis(diphenylphosphanyl)ferrocene-\k2
 P,P&#x2032;]zinc(II), C34H28FeCl2P2Zn
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              229
_journal_page_last               231
_journal_paper_doi               10.1515/ncrs-2017-0234
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C34 H28 Cl2 Fe P2 Zn'
_chemical_formula_weight         690.62
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.8740(10)
_cell_angle_beta                 99.9350(10)
_cell_angle_gamma                115.596(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6794(11)
_cell_length_b                   9.7989(10)
_cell_length_c                   18.2141(19)
_cell_measurement_reflns_used    3184
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.3835
_cell_measurement_theta_min      2.3155
_cell_volume                     1503.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7846
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.7316
_exptl_absorpt_correction_T_min  0.5042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.3161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                3878
_reflns_number_total             5214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0234_suppl.cif
_cod_data_source_block           100408m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106108