Structural Design Parameters for Highly Birefringent Coordination Polymers.
Thompson, John R.; Katz, Michael J.; Williams, Vance E.; Leznoff, Daniel B.; Inorganic chemistry 54 (2015) 6462–6471; doi:10.1021/acs.inorgchem.5b00749

data_4343407
_publ_section_title
;
 Structural Design Parameters for Highly Birefringent Coordination
 Polymers.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6462
_journal_page_last               6471
_journal_paper_doi               10.1021/acs.inorgchem.5b00749
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C21 H11 Au2 Mn N7'
_chemical_formula_sum            'C21 H11 Au2 Mn N7'
_chemical_formula_weight         810.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 116.8120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9485(10)
_cell_length_b                   25.038(3)
_cell_length_c                   10.0688(10)
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.65
_cell_volume                     2238.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 1.003
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23372
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         27.885
_diffrn_reflns_theta_min         0.887
_exptl_absorpt_coefficient_mu    16.920
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.790
_refine_diff_density_min         -2.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0545P)^2^+42.1194P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3695
_reflns_number_total             4121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00749_si_002.cif
_cod_data_source_block           MnphenpyAu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343402--4343407.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4343407
_shelx_res_checksum              87038
_shelx_hkl_checksum              732