Structures and packing of ferrocenylmethyl methacrylate and ferrocene-1,1'-diylbis(methylene) dimethacrylate
McAdam, C. John; Moratti, Stephen C.; Simpson, Jim; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615022512

data_2020307
_publ_section_title
;
 Structures and packing of ferrocenylmethyl methacrylate and
 ferrocene-1,1'-diylbis(methylene) dimethacrylate
;
_journal_coeditor_code           UK3123
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615022512
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C10 H11 O2)2]'
_chemical_formula_moiety         'C20 H22 Fe O4'
_chemical_formula_sum            'C20 H22 Fe O4'
_chemical_formula_weight         382.22
_chemical_name_systematic
;
Ferrocene-1,1'-diylbis(methylene) dimethacrylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                64.245(2)
_cell_angle_beta                 77.333(2)
_cell_angle_gamma                77.167(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7326(3)
_cell_length_b                   10.3037(3)
_cell_length_c                   11.0775(4)
_cell_measurement_reflns_used    6188
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      66.380
_cell_measurement_theta_min      4.436
_cell_volume                     866.70(5)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16574
_diffrn_reflns_theta_full        31.000
_diffrn_reflns_theta_max         33.445
_diffrn_reflns_theta_min         2.061
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0428P)^2^+0.2726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                5239
_reflns_number_total             6012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3123sup1.cif
_cod_data_source_block           II
_cod_database_code               2020307
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.885
_shelx_hkl_checksum              99262
_shelx_res_checksum              10653
_cod_database_fobs_code 2020307