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_2020306
_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 (C5 H5) (C10 H11 O2)]'
_chemical_formula_moiety         'C15 H16 Fe O2'
_chemical_formula_sum            'C15 H16 Fe O2'
_chemical_formula_weight         284.13
_chemical_name_systematic
;
Ferrocenylmethyl methacrylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.604(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2871(3)
_cell_length_b                   19.6330(7)
_cell_length_c                   7.3663(3)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      32.40
_cell_measurement_theta_min      2.31
_cell_volume                     1272.94(8)
_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 0.986
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23442
_diffrn_reflns_theta_full        32.000
_diffrn_reflns_theta_max         33.436
_diffrn_reflns_theta_min         3.108
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0321P)^2^+0.4873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                3861
_reflns_number_total             4534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3123sup1.cif
_cod_data_source_block           I
_cod_database_code               2020306
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.944
_shelx_hkl_checksum              97333
_shelx_res_checksum              83425
_cod_database_fobs_code 2020306